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 3fot_1_A DATA FIRST_RESID 9 DATA SEQUENCE LPPLVPALYR WKSTGSSGRQ VQRRCVGAEA IVGLEEKNRR ALYDLYIATS DATA SEQUENCE LRNIAPASTL LTLQNLKEMF ELALLDARFE HPECACTVSW DDEVPAIITY DATA SEQUENCE ESPESNESAR DWARGCIHVQ PTAKSALDLW SEMEEGRAAA NXNTPSKSIE DATA SEQUENCE LFLLSDVSTD STPIPQDATV EILFHSNHLF WDGIGCRKFV GDLFRLVGSY DATA SEQUENCE IGRSDSREMK KIQWGQEIKN LSPPVVDSLK LDINTLGSEF DDKCTEYTSA DATA SEQUENCE LVANYKSRGM KFQPGLALPR CVIHKLSADE SIDIVKAVKT RLGPGFTISH DATA SEQUENCE LTQAAIVLAL LDHLKXXXLS DDEVFISPTS VDGRRWLRED IASNFYAMCQ DATA SEQUENCE TAAVVRIENL KSITVSHKDE KELQVRALES ACRNIKKSYR QWLENPFLQA DATA SEQUENCE LGLRVHNFEA SYLHAKPIPF EGEANPLFIS DGINERFIPH EIKQTATGEN DATA SEQUENCE VLSVESIDFV VNQSLPYLAI RLDSWRDAST LNIIYNDANY TEAEVQKYLQ DATA SEQUENCE SIVEFMLAFR L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.877 176.870 0.012 0.000 1.165 9 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 9 L CB 0.000 41.972 42.059 -0.146 0.000 0.961 10 P HA 0.257 nan 4.420 nan 0.000 0.268 10 P C -2.503 174.843 177.300 0.076 0.000 1.205 10 P CA -0.646 62.498 63.100 0.074 0.000 0.771 10 P CB -0.063 31.698 31.700 0.101 0.000 0.858 11 P HA 0.245 nan 4.420 nan 0.000 0.278 11 P C -0.873 176.506 177.300 0.133 0.000 1.266 11 P CA -0.413 62.751 63.100 0.107 0.000 0.807 11 P CB 0.847 32.599 31.700 0.087 0.000 1.094 12 L N -0.078 121.239 121.223 0.157 0.000 2.312 12 L HA 0.604 4.943 4.340 -0.002 0.000 0.281 12 L C 1.354 178.290 176.870 0.110 0.000 1.070 12 L CA -0.248 54.706 54.840 0.191 0.000 0.805 12 L CB 0.418 42.593 42.059 0.193 0.000 1.174 12 L HN 0.455 nan 8.230 nan 0.000 0.434 13 V N 1.365 121.321 119.914 0.071 0.000 4.139 13 V HA -0.182 3.937 4.120 -0.002 0.000 0.257 13 V C -1.707 174.349 176.094 -0.064 0.000 1.491 13 V CA 0.474 62.785 62.300 0.018 0.000 1.718 13 V CB -2.386 29.518 31.823 0.135 0.000 0.944 13 V HN 0.641 nan 8.190 nan 0.000 1.318 14 P HA -0.100 nan 4.420 nan 0.000 0.216 14 P C 1.884 179.164 177.300 -0.033 0.000 1.153 14 P CA 2.981 66.148 63.100 0.111 0.000 0.858 14 P CB 0.036 31.777 31.700 0.069 0.000 0.789 15 A N -0.675 122.086 122.820 -0.097 0.000 1.917 15 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 15 A C 2.086 179.540 177.584 -0.216 0.000 1.182 15 A CA 1.628 53.598 52.037 -0.112 0.000 0.633 15 A CB -1.766 17.181 19.000 -0.088 0.000 0.819 15 A HN 0.103 nan 8.150 nan 0.000 0.448 16 L N -1.733 119.231 121.223 -0.431 0.000 2.189 16 L HA -0.189 4.149 4.340 -0.002 0.000 0.214 16 L C 1.311 177.836 176.870 -0.576 0.000 1.097 16 L CA 1.651 56.122 54.840 -0.615 0.000 0.764 16 L CB -0.672 40.801 42.059 -0.976 0.000 0.900 16 L HN 0.612 nan 8.230 nan 0.000 0.436 17 Y N -2.090 118.166 120.300 -0.074 0.000 2.612 17 Y HA 0.342 4.890 4.550 -0.002 0.000 0.250 17 Y C 0.987 176.774 175.900 -0.188 0.000 1.175 17 Y CA -0.912 57.110 58.100 -0.130 0.000 1.205 17 Y CB -0.311 38.081 38.460 -0.113 0.000 1.201 17 Y HN -0.058 nan 8.280 nan 0.000 0.532 18 R N -0.668 119.807 120.500 -0.042 0.000 2.528 18 R HA 0.208 4.546 4.340 -0.002 0.000 0.271 18 R C -0.845 175.425 176.300 -0.051 0.000 1.056 18 R CA -0.714 55.360 56.100 -0.044 0.000 1.117 18 R CB 0.701 31.018 30.300 0.028 0.000 1.085 18 R HN 0.222 nan 8.270 nan 0.000 0.530 19 W N 0.662 121.981 121.300 0.032 0.000 2.210 19 W HA 0.075 4.733 4.660 -0.002 0.000 0.330 19 W C 0.642 177.165 176.519 0.006 0.000 1.334 19 W CA 0.168 57.521 57.345 0.014 0.000 1.227 19 W CB 0.645 30.107 29.460 0.004 0.000 1.178 19 W HN 0.123 nan 8.180 nan 0.000 0.560 20 K N 2.857 123.427 120.400 0.282 0.000 2.443 20 K HA 0.426 4.745 4.320 -0.002 0.000 0.252 20 K C -0.573 176.102 176.600 0.124 0.000 0.933 20 K CA -0.790 55.586 56.287 0.148 0.000 0.792 20 K CB 1.417 33.969 32.500 0.087 0.000 1.185 20 K HN 0.429 nan 8.250 nan 0.000 0.425 21 S N 2.230 117.974 115.700 0.074 0.000 2.533 21 S HA 0.059 4.528 4.470 -0.002 0.000 0.282 21 S C 1.405 176.022 174.600 0.029 0.000 1.304 21 S CA 0.282 58.506 58.200 0.039 0.000 1.063 21 S CB 1.001 64.211 63.200 0.017 0.000 0.881 21 S HN 0.882 nan 8.310 nan 0.000 0.493 22 T N -0.020 114.544 114.554 0.017 0.000 3.107 22 T HA 0.430 4.779 4.350 -0.002 0.000 0.249 22 T C 0.748 175.446 174.700 -0.002 0.000 1.096 22 T CA 0.182 62.288 62.100 0.009 0.000 1.012 22 T CB 0.084 68.954 68.868 0.003 0.000 0.977 22 T HN 0.705 nan 8.240 nan 0.000 0.527 23 G N 0.501 109.297 108.800 -0.006 0.000 2.606 23 G HA2 0.436 4.395 3.960 -0.002 0.000 0.300 23 G HA3 0.436 4.395 3.960 -0.002 0.000 0.300 23 G C 0.467 175.361 174.900 -0.009 0.000 1.360 23 G CA -0.050 45.044 45.100 -0.010 0.000 0.783 23 G HN 0.096 nan 8.290 nan 0.000 0.484 24 S N -0.558 115.136 115.700 -0.010 0.000 2.402 24 S HA -0.118 4.351 4.470 -0.002 0.000 0.229 24 S C 2.439 177.033 174.600 -0.009 0.000 1.021 24 S CA 1.958 60.153 58.200 -0.008 0.000 0.974 24 S CB -0.380 62.816 63.200 -0.007 0.000 0.800 24 S HN 1.394 nan 8.310 nan 0.000 0.484 25 S N 1.326 117.017 115.700 -0.014 0.000 2.428 25 S HA 0.281 4.750 4.470 -0.002 0.000 0.230 25 S C 1.895 176.486 174.600 -0.016 0.000 1.014 25 S CA 0.907 59.098 58.200 -0.015 0.000 0.957 25 S CB -1.021 62.167 63.200 -0.021 0.000 0.784 25 S HN 1.429 nan 8.310 nan 0.000 0.499 26 G N 1.507 110.295 108.800 -0.019 0.000 2.179 26 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.260 26 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.260 26 G C 0.918 175.797 174.900 -0.035 0.000 0.977 26 G CA 0.373 45.460 45.100 -0.022 0.000 0.641 26 G HN 0.556 nan 8.290 nan 0.000 0.533 27 R N -0.190 120.285 120.500 -0.043 0.000 2.236 27 R HA 0.136 4.475 4.340 -0.002 0.000 0.208 27 R C 1.275 177.509 176.300 -0.110 0.000 1.036 27 R CA 0.960 57.021 56.100 -0.064 0.000 1.001 27 R CB 0.209 30.470 30.300 -0.066 0.000 0.896 27 R HN 0.541 nan 8.270 nan 0.000 0.464 28 Q N 1.160 120.904 119.800 -0.094 0.000 2.333 28 Q HA 0.379 4.717 4.340 -0.002 0.000 0.267 28 Q C -1.308 174.666 176.000 -0.043 0.000 1.012 28 Q CA -0.668 55.071 55.803 -0.107 0.000 0.824 28 Q CB 2.014 30.691 28.738 -0.102 0.000 1.290 28 Q HN 0.000 nan 8.270 nan 0.000 0.449 29 V N 0.881 120.784 119.914 -0.019 0.000 2.914 29 V HA 0.736 4.855 4.120 -0.002 0.000 0.314 29 V C -1.137 175.099 176.094 0.237 0.000 1.084 29 V CA -0.827 61.523 62.300 0.083 0.000 0.963 29 V CB 1.665 33.488 31.823 0.000 0.000 1.025 29 V HN 0.928 nan 8.190 nan 0.000 0.432 30 Q N 2.509 122.510 119.800 0.334 0.000 2.456 30 Q HA 0.825 5.164 4.340 -0.002 0.000 0.284 30 Q C -1.226 174.910 176.000 0.227 0.000 1.061 30 Q CA -1.201 54.790 55.803 0.312 0.000 0.799 30 Q CB 3.099 31.910 28.738 0.121 0.000 1.445 30 Q HN 1.014 nan 8.270 nan 0.000 0.411 31 R N 0.344 120.831 120.500 -0.021 0.000 2.668 31 R HA 0.631 4.970 4.340 -0.002 0.000 0.272 31 R C -1.377 174.829 176.300 -0.157 0.000 1.019 31 R CA -1.134 54.837 56.100 -0.214 0.000 0.894 31 R CB 1.661 31.572 30.300 -0.649 0.000 1.228 31 R HN 0.619 nan 8.270 nan 0.000 0.460 32 R N 1.784 122.234 120.500 -0.082 0.000 2.401 32 R HA 0.138 4.477 4.340 -0.002 0.000 0.299 32 R C 0.064 176.367 176.300 0.006 0.000 1.064 32 R CA -0.173 55.918 56.100 -0.015 0.000 1.000 32 R CB 0.050 30.373 30.300 0.039 0.000 0.973 32 R HN 0.852 nan 8.270 nan 0.000 0.438 33 C N 2.691 121.955 119.300 -0.059 0.000 2.649 33 C HA 0.723 5.182 4.460 -0.002 0.000 0.377 33 C C 0.276 175.198 174.990 -0.114 0.000 1.321 33 C CA -0.791 58.159 59.018 -0.114 0.000 2.368 33 C CB 0.550 28.201 27.740 -0.148 0.000 2.597 33 C HN 0.645 nan 8.230 nan 0.000 0.678 34 V N 3.651 123.429 119.914 -0.226 0.000 3.012 34 V HA 0.732 4.851 4.120 -0.002 0.000 0.307 34 V C 0.686 176.637 176.094 -0.239 0.000 1.166 34 V CA 1.400 63.464 62.300 -0.394 0.000 0.974 34 V CB 1.401 32.700 31.823 -0.873 0.000 1.040 34 V HN 2.499 nan 8.190 nan 0.000 0.428 35 G N 4.646 113.339 108.800 -0.179 0.000 2.556 35 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.283 35 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.283 35 G C 1.226 176.107 174.900 -0.031 0.000 1.177 35 G CA 0.780 45.852 45.100 -0.046 0.000 0.978 35 G HN 2.267 nan 8.290 nan 0.000 0.554 36 A N -0.439 122.357 122.820 -0.040 0.000 2.024 36 A HA 0.044 4.363 4.320 -0.002 0.000 0.220 36 A C 2.107 179.538 177.584 -0.255 0.000 1.164 36 A CA 2.404 54.281 52.037 -0.267 0.000 0.643 36 A CB -0.586 18.224 19.000 -0.317 0.000 0.806 36 A HN 0.801 nan 8.150 nan 0.000 0.451 37 E N -0.192 119.901 120.200 -0.178 0.000 2.085 37 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 37 E C 2.263 178.753 176.600 -0.183 0.000 0.994 37 E CA 1.117 57.403 56.400 -0.191 0.000 0.801 37 E CB -0.305 29.297 29.700 -0.163 0.000 0.743 37 E HN 0.662 nan 8.360 nan 0.000 0.453 38 A N 0.883 123.621 122.820 -0.137 0.000 1.969 38 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 38 A C 2.118 179.645 177.584 -0.095 0.000 1.169 38 A CA 0.923 52.911 52.037 -0.081 0.000 0.635 38 A CB -0.471 18.504 19.000 -0.042 0.000 0.810 38 A HN 0.131 nan 8.150 nan 0.000 0.445 39 I N 0.117 120.583 120.570 -0.174 0.000 2.133 39 I HA -0.216 3.953 4.170 -0.002 0.000 0.238 39 I C 2.505 178.392 176.117 -0.384 0.000 1.074 39 I CA 1.697 62.855 61.300 -0.238 0.000 1.342 39 I CB -0.403 37.403 38.000 -0.324 0.000 1.053 39 I HN 0.313 nan 8.210 nan 0.000 0.404 40 V N -0.991 118.593 119.914 -0.551 0.000 2.809 40 V HA 0.026 4.145 4.120 -0.002 0.000 0.256 40 V C 2.110 178.123 176.094 -0.135 0.000 1.080 40 V CA 1.663 63.610 62.300 -0.589 0.000 1.102 40 V CB -1.507 29.931 31.823 -0.642 0.000 0.705 40 V HN 0.430 nan 8.190 nan 0.000 0.475 41 G N 0.239 108.987 108.800 -0.086 0.000 2.712 41 G HA2 0.149 4.108 3.960 -0.002 0.000 0.212 41 G HA3 0.149 4.108 3.960 -0.002 0.000 0.212 41 G C 0.669 175.758 174.900 0.314 0.000 1.142 41 G CA -0.352 44.807 45.100 0.098 0.000 0.789 41 G HN 0.530 nan 8.290 nan 0.000 0.535 42 L N 1.259 122.573 121.223 0.151 0.000 2.706 42 L HA -0.071 4.267 4.340 -0.002 0.000 0.282 42 L C 1.799 178.665 176.870 -0.007 0.000 1.219 42 L CA -0.058 54.838 54.840 0.093 0.000 0.935 42 L CB 0.444 42.547 42.059 0.074 0.000 1.204 42 L HN 0.355 nan 8.230 nan 0.000 0.491 43 E N 2.974 122.960 120.200 -0.356 0.000 2.070 43 E HA -0.274 4.074 4.350 -0.002 0.000 0.197 43 E C 1.735 178.005 176.600 -0.550 0.000 1.004 43 E CA 1.872 57.618 56.400 -1.090 0.000 0.805 43 E CB 0.135 28.833 29.700 -1.669 0.000 0.744 43 E HN 0.797 nan 8.360 nan 0.000 0.451 44 E N 0.705 120.736 120.200 -0.282 0.000 2.265 44 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 44 E C 1.507 178.073 176.600 -0.057 0.000 0.996 44 E CA 1.093 57.408 56.400 -0.142 0.000 0.832 44 E CB -0.061 29.605 29.700 -0.057 0.000 0.756 44 E HN 0.322 nan 8.360 nan 0.000 0.491 45 K N 0.266 120.668 120.400 0.003 0.000 2.190 45 K HA 0.068 4.386 4.320 -0.002 0.000 0.202 45 K C 2.133 178.812 176.600 0.131 0.000 1.045 45 K CA 0.279 56.620 56.287 0.090 0.000 0.976 45 K CB -0.111 32.517 32.500 0.212 0.000 0.849 45 K HN 0.037 nan 8.250 nan 0.000 0.468 46 N N 1.992 120.786 118.700 0.157 0.000 2.120 46 N HA -0.149 4.589 4.740 -0.002 0.000 0.188 46 N C 1.651 177.276 175.510 0.191 0.000 1.024 46 N CA 1.110 54.302 53.050 0.236 0.000 0.852 46 N CB 0.141 38.873 38.487 0.409 0.000 1.003 46 N HN 0.140 nan 8.380 nan 0.000 0.424 47 R N 0.197 120.732 120.500 0.058 0.000 2.193 47 R HA 0.013 4.351 4.340 -0.002 0.000 0.229 47 R C 1.311 177.650 176.300 0.066 0.000 1.110 47 R CA 0.818 56.946 56.100 0.047 0.000 0.988 47 R CB 0.027 30.275 30.300 -0.086 0.000 0.871 47 R HN 0.207 nan 8.270 nan 0.000 0.458 48 R N -0.346 120.190 120.500 0.060 0.000 2.468 48 R HA 0.220 4.559 4.340 -0.002 0.000 0.280 48 R C 0.326 176.681 176.300 0.092 0.000 0.963 48 R CA 0.453 56.586 56.100 0.055 0.000 1.083 48 R CB 0.944 31.255 30.300 0.019 0.000 1.200 48 R HN 0.128 nan 8.270 nan 0.000 0.541 49 A N 0.907 123.816 122.820 0.148 0.000 2.832 49 A HA -0.193 4.126 4.320 -0.002 0.000 0.280 49 A C 1.093 178.786 177.584 0.182 0.000 1.464 49 A CA 0.633 52.793 52.037 0.205 0.000 0.804 49 A CB -2.152 16.993 19.000 0.241 0.000 1.020 49 A HN 0.373 nan 8.150 nan 0.000 0.563 50 L N -2.912 118.383 121.223 0.120 0.000 2.201 50 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 50 L C 1.690 178.485 176.870 -0.124 0.000 1.105 50 L CA 1.770 56.589 54.840 -0.035 0.000 0.775 50 L CB -0.228 41.749 42.059 -0.135 0.000 0.913 50 L HN 0.720 nan 8.230 nan 0.000 0.440 51 Y N -1.514 118.880 120.300 0.157 0.000 2.696 51 Y HA 0.189 4.737 4.550 -0.002 0.000 0.260 51 Y C 0.159 176.225 175.900 0.276 0.000 1.165 51 Y CA -1.283 56.937 58.100 0.199 0.000 1.189 51 Y CB 0.014 38.552 38.460 0.129 0.000 1.180 51 Y HN -0.006 nan 8.280 nan 0.000 0.538 52 D N 1.242 121.856 120.400 0.357 0.000 2.472 52 D HA 0.109 4.748 4.640 -0.002 0.000 0.237 52 D C -0.182 176.220 176.300 0.170 0.000 1.141 52 D CA 0.599 54.764 54.000 0.274 0.000 0.875 52 D CB 0.852 41.855 40.800 0.338 0.000 1.192 52 D HN 0.160 nan 8.370 nan 0.000 0.450 53 L N 2.454 123.652 121.223 -0.042 0.000 2.307 53 L HA 0.407 4.746 4.340 -0.002 0.000 0.282 53 L C -0.607 176.086 176.870 -0.295 0.000 1.051 53 L CA -0.673 54.024 54.840 -0.239 0.000 0.804 53 L CB 0.513 42.374 42.059 -0.330 0.000 1.197 53 L HN 0.324 nan 8.230 nan 0.000 0.431 54 Y N 2.998 123.098 120.300 -0.333 0.000 2.442 54 Y HA 0.584 5.132 4.550 -0.002 0.000 0.344 54 Y C -0.254 175.444 175.900 -0.336 0.000 0.976 54 Y CA -0.637 57.333 58.100 -0.217 0.000 1.040 54 Y CB 2.221 40.502 38.460 -0.300 0.000 1.228 54 Y HN 0.340 nan 8.280 nan 0.000 0.451 55 I N 2.956 123.568 120.570 0.071 0.000 2.410 55 I HA 0.605 4.774 4.170 -0.002 0.000 0.286 55 I C -0.573 175.674 176.117 0.217 0.000 1.009 55 I CA -0.799 60.554 61.300 0.089 0.000 1.111 55 I CB 1.630 39.663 38.000 0.056 0.000 1.262 55 I HN 0.692 nan 8.210 nan 0.000 0.443 56 A N 4.514 127.393 122.820 0.100 0.000 2.249 56 A HA 0.706 5.024 4.320 -0.002 0.000 0.314 56 A C 0.068 177.719 177.584 0.112 0.000 1.290 56 A CA -0.439 51.660 52.037 0.103 0.000 0.893 56 A CB 0.406 19.415 19.000 0.016 0.000 1.165 56 A HN 0.688 nan 8.150 nan 0.000 0.530 57 T N -0.244 114.419 114.554 0.182 0.000 2.797 57 T HA 0.635 4.984 4.350 -0.002 0.000 0.279 57 T C -0.166 174.614 174.700 0.133 0.000 0.991 57 T CA -0.539 61.668 62.100 0.178 0.000 0.979 57 T CB 1.482 70.578 68.868 0.380 0.000 0.943 57 T HN 0.540 nan 8.240 nan 0.000 0.444 58 S N 3.114 118.873 115.700 0.098 0.000 2.437 58 S HA 0.690 5.158 4.470 -0.002 0.000 0.305 58 S C -0.532 174.124 174.600 0.094 0.000 1.109 58 S CA -0.865 57.385 58.200 0.084 0.000 1.099 58 S CB -0.134 63.108 63.200 0.070 0.000 1.004 58 S HN 0.658 nan 8.310 nan 0.000 0.475 59 L N 3.957 125.224 121.223 0.074 0.000 2.319 59 L HA 0.695 5.034 4.340 -0.002 0.000 0.267 59 L C 0.076 176.975 176.870 0.048 0.000 1.011 59 L CA -1.048 53.828 54.840 0.059 0.000 0.818 59 L CB 1.878 43.949 42.059 0.021 0.000 1.316 59 L HN 0.528 nan 8.230 nan 0.000 0.432 60 R N 1.101 121.627 120.500 0.044 0.000 2.599 60 R HA 0.283 4.622 4.340 -0.002 0.000 0.295 60 R C -0.624 175.692 176.300 0.027 0.000 0.963 60 R CA -0.753 55.368 56.100 0.036 0.000 0.883 60 R CB 1.420 31.742 30.300 0.037 0.000 1.171 60 R HN 0.589 nan 8.270 nan 0.000 0.450 61 N N 4.913 123.628 118.700 0.024 0.000 2.400 61 N HA 0.013 4.752 4.740 -0.002 0.000 0.267 61 N C 0.312 175.833 175.510 0.018 0.000 1.208 61 N CA -0.038 53.024 53.050 0.021 0.000 0.951 61 N CB 0.295 38.795 38.487 0.022 0.000 1.227 61 N HN 0.666 nan 8.380 nan 0.000 0.488 62 I N 0.434 121.014 120.570 0.017 0.000 3.936 62 I HA 0.501 4.670 4.170 -0.002 0.000 0.330 62 I C 0.588 176.712 176.117 0.012 0.000 1.509 62 I CA -0.846 60.463 61.300 0.015 0.000 1.126 62 I CB 0.286 38.296 38.000 0.017 0.000 1.115 62 I HN 0.248 nan 8.210 nan 0.000 0.424 63 A N 2.191 125.017 122.820 0.011 0.000 2.386 63 A HA 0.511 4.829 4.320 -0.002 0.000 0.246 63 A C -2.235 175.354 177.584 0.008 0.000 1.089 63 A CA -0.890 51.153 52.037 0.009 0.000 0.790 63 A CB -0.605 18.401 19.000 0.009 0.000 1.042 63 A HN 0.179 nan 8.150 nan 0.000 0.497 64 P HA 0.125 nan 4.420 nan 0.000 0.267 64 P C 0.729 178.033 177.300 0.006 0.000 1.200 64 P CA 0.793 63.897 63.100 0.005 0.000 0.772 64 P CB 0.546 32.248 31.700 0.004 0.000 0.855 65 A N 2.728 125.552 122.820 0.006 0.000 1.978 65 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 65 A C 1.976 179.564 177.584 0.007 0.000 1.170 65 A CA 2.230 54.271 52.037 0.007 0.000 0.636 65 A CB -1.567 17.436 19.000 0.006 0.000 0.810 65 A HN 0.616 nan 8.150 nan 0.000 0.448 66 S N -1.302 114.401 115.700 0.006 0.000 2.607 66 S HA 0.048 4.517 4.470 -0.002 0.000 0.224 66 S C 0.563 175.166 174.600 0.006 0.000 0.969 66 S CA 0.652 58.855 58.200 0.005 0.000 0.927 66 S CB -0.639 62.564 63.200 0.004 0.000 0.772 66 S HN 0.316 nan 8.310 nan 0.000 0.533 67 T N 3.598 118.156 114.554 0.007 0.000 2.728 67 T HA 0.458 4.807 4.350 -0.002 0.000 0.296 67 T C -0.738 173.969 174.700 0.011 0.000 0.940 67 T CA -0.413 61.692 62.100 0.008 0.000 1.013 67 T CB 0.911 69.784 68.868 0.007 0.000 0.912 67 T HN 0.254 nan 8.240 nan 0.000 0.484 68 L N 6.484 127.715 121.223 0.013 0.000 2.255 68 L HA 0.527 4.866 4.340 -0.002 0.000 0.289 68 L C -1.011 175.871 176.870 0.020 0.000 1.046 68 L CA -0.318 54.531 54.840 0.015 0.000 0.816 68 L CB 0.053 42.120 42.059 0.014 0.000 1.197 68 L HN 0.557 nan 8.230 nan 0.000 0.427 69 L N 4.890 126.127 121.223 0.023 0.000 2.317 69 L HA 0.735 5.074 4.340 -0.002 0.000 0.281 69 L C 0.239 177.128 176.870 0.032 0.000 1.024 69 L CA -0.506 54.352 54.840 0.030 0.000 0.810 69 L CB 1.928 44.008 42.059 0.035 0.000 1.240 69 L HN 0.722 nan 8.230 nan 0.000 0.427 70 T N -1.400 113.176 114.554 0.037 0.000 2.887 70 T HA 0.477 4.826 4.350 -0.002 0.000 0.292 70 T C 0.923 175.650 174.700 0.045 0.000 1.087 70 T CA -0.884 61.237 62.100 0.035 0.000 1.009 70 T CB 1.370 70.255 68.868 0.029 0.000 1.203 70 T HN 0.395 nan 8.240 nan 0.000 0.518 71 L N 0.468 121.715 121.223 0.041 0.000 2.046 71 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 71 L C 3.146 180.042 176.870 0.044 0.000 1.077 71 L CA 1.671 56.538 54.840 0.045 0.000 0.747 71 L CB -0.529 41.553 42.059 0.038 0.000 0.896 71 L HN 0.859 nan 8.230 nan 0.000 0.432 72 Q N 0.963 120.783 119.800 0.035 0.000 2.061 72 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 72 Q C 1.894 177.913 176.000 0.031 0.000 0.984 72 Q CA 2.251 58.070 55.803 0.028 0.000 0.846 72 Q CB -0.069 28.682 28.738 0.022 0.000 0.902 72 Q HN 0.643 nan 8.270 nan 0.000 0.421 73 N N -0.004 118.717 118.700 0.036 0.000 2.409 73 N HA -0.128 4.611 4.740 -0.002 0.000 0.179 73 N C 1.647 177.190 175.510 0.055 0.000 1.032 73 N CA 1.018 54.089 53.050 0.035 0.000 0.898 73 N CB -0.541 37.963 38.487 0.029 0.000 0.971 73 N HN 0.349 nan 8.380 nan 0.000 0.441 74 L N 0.081 121.356 121.223 0.088 0.000 2.056 74 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 74 L C 2.682 179.696 176.870 0.239 0.000 1.078 74 L CA 1.288 56.232 54.840 0.173 0.000 0.749 74 L CB -0.413 41.770 42.059 0.205 0.000 0.901 74 L HN 0.243 nan 8.230 nan 0.000 0.433 75 K N 0.458 120.937 120.400 0.133 0.000 2.057 75 K HA -0.265 4.054 4.320 -0.002 0.000 0.207 75 K C 2.070 178.706 176.600 0.061 0.000 1.049 75 K CA 1.754 58.091 56.287 0.084 0.000 0.931 75 K CB -0.074 32.431 32.500 0.008 0.000 0.714 75 K HN 0.256 nan 8.250 nan 0.000 0.440 76 E N 0.295 120.512 120.200 0.028 0.000 2.058 76 E HA -0.226 4.122 4.350 -0.002 0.000 0.194 76 E C 1.994 178.562 176.600 -0.054 0.000 0.997 76 E CA 1.651 58.041 56.400 -0.016 0.000 0.801 76 E CB -0.064 29.627 29.700 -0.015 0.000 0.746 76 E HN 0.394 nan 8.360 nan 0.000 0.450 77 M N -0.517 119.062 119.600 -0.035 0.000 2.159 77 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 77 M C 1.916 178.109 176.300 -0.177 0.000 1.063 77 M CA 1.280 56.509 55.300 -0.119 0.000 1.110 77 M CB -0.187 32.354 32.600 -0.099 0.000 1.374 77 M HN 0.096 nan 8.290 nan 0.000 0.411 78 F N 0.655 120.597 119.950 -0.013 0.000 2.325 78 F HA -0.092 4.434 4.527 -0.002 0.000 0.299 78 F C 2.236 178.011 175.800 -0.041 0.000 1.090 78 F CA 1.134 59.141 58.000 0.010 0.000 1.392 78 F CB -0.318 38.691 39.000 0.016 0.000 1.053 78 F HN 0.168 nan 8.300 nan 0.000 0.521 79 E N 0.231 120.466 120.200 0.059 0.000 2.077 79 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 79 E C 2.276 178.850 176.600 -0.045 0.000 0.989 79 E CA 1.197 57.581 56.400 -0.026 0.000 0.800 79 E CB -0.303 29.357 29.700 -0.066 0.000 0.746 79 E HN 0.372 nan 8.360 nan 0.000 0.452 80 L N 0.576 121.682 121.223 -0.195 0.000 2.017 80 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 80 L C 2.621 179.359 176.870 -0.220 0.000 1.073 80 L CA 1.089 55.679 54.840 -0.415 0.000 0.745 80 L CB -0.520 40.864 42.059 -1.125 0.000 0.894 80 L HN 0.154 nan 8.230 nan 0.000 0.432 81 A N -0.090 122.671 122.820 -0.099 0.000 1.908 81 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 81 A C 2.210 179.912 177.584 0.197 0.000 1.181 81 A CA 1.855 53.974 52.037 0.136 0.000 0.627 81 A CB -0.724 18.337 19.000 0.100 0.000 0.818 81 A HN 0.337 nan 8.150 nan 0.000 0.445 82 L N -0.382 120.973 121.223 0.220 0.000 2.093 82 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 82 L C 2.234 179.391 176.870 0.478 0.000 1.085 82 L CA 1.468 56.508 54.840 0.333 0.000 0.755 82 L CB -0.486 41.700 42.059 0.212 0.000 0.904 82 L HN 0.402 nan 8.230 nan 0.000 0.435 83 L N -0.718 120.749 121.223 0.407 0.000 2.017 83 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 83 L C 2.256 179.415 176.870 0.482 0.000 1.073 83 L CA 1.414 56.579 54.840 0.543 0.000 0.745 83 L CB -0.866 41.453 42.059 0.433 0.000 0.894 83 L HN 0.252 nan 8.230 nan 0.000 0.432 84 D N 0.177 120.761 120.400 0.307 0.000 2.123 84 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 84 D C 2.210 178.676 176.300 0.276 0.000 0.992 84 D CA 1.574 55.715 54.000 0.235 0.000 0.833 84 D CB -0.079 40.840 40.800 0.197 0.000 0.954 84 D HN 0.343 nan 8.370 nan 0.000 0.455 85 A N 0.718 123.714 122.820 0.293 0.000 1.969 85 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 85 A C 2.168 180.026 177.584 0.457 0.000 1.169 85 A CA 1.373 53.578 52.037 0.279 0.000 0.635 85 A CB -0.442 18.611 19.000 0.089 0.000 0.810 85 A HN 0.129 nan 8.150 nan 0.000 0.445 86 R N -1.700 119.117 120.500 0.529 0.000 2.081 86 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 86 R C 1.896 178.371 176.300 0.291 0.000 1.131 86 R CA 1.748 58.095 56.100 0.412 0.000 0.960 86 R CB -0.441 30.073 30.300 0.356 0.000 0.856 86 R HN 0.463 nan 8.270 nan 0.000 0.436 87 F N 1.747 121.839 119.950 0.236 0.000 2.102 87 F HA -0.157 4.368 4.527 -0.002 0.000 0.298 87 F C 1.977 177.706 175.800 -0.118 0.000 1.105 87 F CA 1.883 59.905 58.000 0.037 0.000 1.239 87 F CB 0.012 38.934 39.000 -0.129 0.000 0.991 87 F HN 0.106 nan 8.300 nan 0.000 0.474 88 E N -1.626 118.562 120.200 -0.019 0.000 2.072 88 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 88 E C 0.004 176.080 176.600 -0.874 0.000 0.985 88 E CA 1.068 57.215 56.400 -0.422 0.000 0.801 88 E CB -0.108 29.361 29.700 -0.384 0.000 0.750 88 E HN 0.396 nan 8.360 nan 0.000 0.452 89 H N -0.940 118.072 119.070 -0.096 0.000 2.651 89 H HA 0.156 4.711 4.556 -0.002 0.000 0.252 89 H C -2.173 173.041 175.328 -0.190 0.000 1.365 89 H CA -1.852 54.061 56.048 -0.225 0.000 1.539 89 H CB 1.035 30.586 29.762 -0.352 0.000 1.621 89 H HN 0.070 nan 8.280 nan 0.000 0.526 90 P HA -0.043 nan 4.420 nan 0.000 0.239 90 P C 1.095 178.080 177.300 -0.525 0.000 1.184 90 P CA 0.549 63.338 63.100 -0.519 0.000 0.760 90 P CB 0.509 31.517 31.700 -1.152 0.000 0.884 91 E N -0.234 119.673 120.200 -0.488 0.000 2.219 91 E HA -0.202 4.147 4.350 -0.002 0.000 0.198 91 E C 1.846 178.024 176.600 -0.703 0.000 0.998 91 E CA 1.495 57.499 56.400 -0.659 0.000 0.818 91 E CB -1.316 27.813 29.700 -0.952 0.000 0.741 91 E HN 0.444 nan 8.360 nan 0.000 0.477 92 C N -1.103 117.953 119.300 -0.407 0.000 2.449 92 C HA 0.280 4.739 4.460 -0.002 0.000 0.283 92 C C 1.950 176.987 174.990 0.078 0.000 1.453 92 C CA 0.152 59.142 59.018 -0.047 0.000 1.779 92 C CB -0.899 26.840 27.740 -0.001 0.000 1.779 92 C HN 0.253 nan 8.230 nan 0.000 0.546 93 A N -1.253 121.480 122.820 -0.144 0.000 2.609 93 A HA 0.461 4.779 4.320 -0.002 0.000 0.286 93 A C 0.574 177.988 177.584 -0.284 0.000 1.138 93 A CA -0.105 51.803 52.037 -0.216 0.000 0.960 93 A CB -0.790 17.802 19.000 -0.680 0.000 1.208 93 A HN 0.604 nan 8.150 nan 0.000 0.541 94 C N 1.573 120.614 119.300 -0.431 0.000 2.700 94 C HA 0.557 5.016 4.460 -0.002 0.000 0.397 94 C C 1.234 175.771 174.990 -0.755 0.000 1.301 94 C CA 0.592 59.315 59.018 -0.491 0.000 2.219 94 C CB 0.260 27.702 27.740 -0.496 0.000 2.699 94 C HN 0.695 nan 8.230 nan 0.000 0.669 95 T N -0.692 113.673 114.554 -0.314 0.000 2.907 95 T HA 0.678 5.027 4.350 -0.002 0.000 0.290 95 T C -0.819 173.971 174.700 0.150 0.000 1.066 95 T CA -0.710 61.340 62.100 -0.084 0.000 1.012 95 T CB 1.460 70.282 68.868 -0.078 0.000 1.184 95 T HN 0.670 nan 8.240 nan 0.000 0.522 96 V N 1.340 121.321 119.914 0.111 0.000 2.680 96 V HA 0.865 4.984 4.120 -0.002 0.000 0.309 96 V C -0.614 175.230 176.094 -0.416 0.000 1.052 96 V CA -0.038 62.149 62.300 -0.189 0.000 0.908 96 V CB 1.835 33.445 31.823 -0.355 0.000 1.001 96 V HN 1.502 nan 8.190 nan 0.000 0.431 97 S N 5.531 120.869 115.700 -0.603 0.000 2.651 97 S HA 0.783 5.252 4.470 -0.002 0.000 0.279 97 S C -1.526 172.692 174.600 -0.637 0.000 1.148 97 S CA -0.804 57.118 58.200 -0.462 0.000 0.837 97 S CB 1.962 65.082 63.200 -0.133 0.000 1.138 97 S HN 0.802 nan 8.310 nan 0.000 0.478 98 W N 0.868 122.175 121.300 0.012 0.000 3.033 98 W HA 0.392 5.051 4.660 -0.002 0.000 0.336 98 W C -0.825 175.690 176.519 -0.005 0.000 1.173 98 W CA -0.518 56.825 57.345 -0.005 0.000 1.185 98 W CB 2.130 31.581 29.460 -0.015 0.000 1.425 98 W HN 0.975 nan 8.180 nan 0.000 0.536 99 D N -0.676 119.852 120.400 0.214 0.000 2.489 99 D HA 0.143 4.781 4.640 -0.002 0.000 0.232 99 D C 0.499 176.867 176.300 0.113 0.000 1.230 99 D CA -0.032 54.047 54.000 0.132 0.000 1.101 99 D CB 0.133 40.976 40.800 0.072 0.000 1.198 99 D HN 0.084 nan 8.370 nan 0.000 0.611 100 D N -0.633 119.804 120.400 0.060 0.000 2.349 100 D HA 0.036 4.675 4.640 -0.002 0.000 0.215 100 D C -0.046 176.258 176.300 0.007 0.000 1.016 100 D CA 0.311 54.328 54.000 0.029 0.000 0.870 100 D CB 0.283 41.097 40.800 0.023 0.000 0.917 100 D HN 0.415 nan 8.370 nan 0.000 0.524 101 E N 0.317 120.532 120.200 0.025 0.000 2.371 101 E HA 0.100 4.449 4.350 -0.002 0.000 0.257 101 E C 1.274 177.862 176.600 -0.019 0.000 1.134 101 E CA -0.501 55.902 56.400 0.006 0.000 0.919 101 E CB 1.963 31.679 29.700 0.026 0.000 1.025 101 E HN -0.228 nan 8.360 nan 0.000 0.438 102 V N 1.796 121.671 119.914 -0.065 0.000 2.261 102 V HA -0.096 4.023 4.120 -0.002 0.000 0.246 102 V C -1.641 174.467 176.094 0.024 0.000 1.047 102 V CA 1.331 63.565 62.300 -0.110 0.000 1.015 102 V CB -1.140 30.616 31.823 -0.112 0.000 0.642 102 V HN 0.685 nan 8.190 nan 0.000 0.446 103 P HA 0.205 nan 4.420 nan 0.000 0.271 103 P C -0.414 176.925 177.300 0.065 0.000 1.226 103 P CA 0.273 63.404 63.100 0.053 0.000 0.765 103 P CB 0.751 32.480 31.700 0.048 0.000 0.835 104 A N 4.566 127.403 122.820 0.029 0.000 2.429 104 A HA 0.278 4.596 4.320 -0.002 0.000 0.242 104 A C 0.365 177.804 177.584 -0.240 0.000 1.088 104 A CA -0.113 51.783 52.037 -0.235 0.000 0.784 104 A CB -0.318 18.480 19.000 -0.338 0.000 1.038 104 A HN 0.548 nan 8.150 nan 0.000 0.501 105 I N 0.819 121.178 120.570 -0.351 0.000 2.404 105 I HA 0.329 4.498 4.170 -0.002 0.000 0.293 105 I C -0.543 175.464 176.117 -0.184 0.000 0.992 105 I CA -0.071 61.107 61.300 -0.203 0.000 1.149 105 I CB 1.517 39.432 38.000 -0.141 0.000 1.315 105 I HN 0.434 nan 8.210 nan 0.000 0.446 106 I N 5.415 125.932 120.570 -0.089 0.000 2.336 106 I HA 0.328 4.497 4.170 -0.002 0.000 0.292 106 I C -0.175 176.035 176.117 0.156 0.000 0.991 106 I CA -0.086 61.246 61.300 0.055 0.000 1.227 106 I CB 1.616 39.654 38.000 0.064 0.000 1.366 106 I HN 0.519 nan 8.210 nan 0.000 0.466 107 T N 5.225 119.871 114.554 0.154 0.000 2.856 107 T HA 0.412 4.761 4.350 -0.002 0.000 0.283 107 T C -1.287 173.483 174.700 0.116 0.000 1.008 107 T CA -0.475 61.712 62.100 0.144 0.000 0.997 107 T CB 1.363 70.240 68.868 0.016 0.000 0.992 107 T HN 0.307 nan 8.240 nan 0.000 0.454 108 Y N 1.909 122.182 120.300 -0.045 0.000 2.376 108 Y HA 0.572 5.121 4.550 -0.002 0.000 0.340 108 Y C -0.430 175.335 175.900 -0.225 0.000 0.965 108 Y CA -1.007 56.959 58.100 -0.223 0.000 1.078 108 Y CB 1.408 39.637 38.460 -0.385 0.000 1.193 108 Y HN 0.656 nan 8.280 nan 0.000 0.452 109 E N 3.943 123.415 120.200 -1.213 0.000 2.246 109 E HA 0.414 4.763 4.350 -0.002 0.000 0.266 109 E C -1.091 174.835 176.600 -1.123 0.000 0.880 109 E CA -0.671 55.210 56.400 -0.864 0.000 0.762 109 E CB 1.459 30.867 29.700 -0.485 0.000 1.180 109 E HN 0.711 nan 8.360 nan 0.000 0.416 110 S N 4.382 119.710 115.700 -0.620 0.000 2.563 110 S HA 0.126 4.594 4.470 -0.002 0.000 0.284 110 S C -2.317 172.042 174.600 -0.401 0.000 1.331 110 S CA -0.782 57.212 58.200 -0.343 0.000 1.047 110 S CB 0.388 63.567 63.200 -0.035 0.000 0.859 110 S HN 0.453 nan 8.310 nan 0.000 0.514 111 P HA 0.055 nan 4.420 nan 0.000 0.265 111 P C 0.525 177.670 177.300 -0.258 0.000 1.193 111 P CA -0.070 62.720 63.100 -0.518 0.000 0.765 111 P CB 0.297 31.433 31.700 -0.940 0.000 0.823 112 E N 1.630 121.715 120.200 -0.191 0.000 2.268 112 E HA -0.055 4.293 4.350 -0.002 0.000 0.195 112 E C 0.185 176.764 176.600 -0.036 0.000 0.995 112 E CA 0.422 56.766 56.400 -0.094 0.000 0.836 112 E CB -0.066 29.584 29.700 -0.084 0.000 0.763 112 E HN 0.425 nan 8.360 nan 0.000 0.491 113 S N -1.454 114.220 115.700 -0.044 0.000 2.587 113 S HA 0.229 4.698 4.470 -0.002 0.000 0.269 113 S C -0.051 174.587 174.600 0.064 0.000 1.154 113 S CA -0.834 57.389 58.200 0.038 0.000 0.824 113 S CB 0.886 64.101 63.200 0.025 0.000 1.118 113 S HN 0.052 nan 8.310 nan 0.000 0.462 114 N N 0.891 119.707 118.700 0.193 0.000 2.223 114 N HA -0.153 4.586 4.740 -0.002 0.000 0.185 114 N C 1.539 177.137 175.510 0.147 0.000 1.016 114 N CA 1.446 54.665 53.050 0.282 0.000 0.863 114 N CB -0.146 38.508 38.487 0.278 0.000 0.983 114 N HN 0.836 nan 8.380 nan 0.000 0.429 115 E N 0.990 121.240 120.200 0.083 0.000 2.077 115 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 115 E C 1.973 178.591 176.600 0.030 0.000 0.989 115 E CA 0.936 57.368 56.400 0.053 0.000 0.800 115 E CB -0.011 29.710 29.700 0.035 0.000 0.746 115 E HN 0.078 nan 8.360 nan 0.000 0.452 116 S N -0.366 115.330 115.700 -0.007 0.000 2.368 116 S HA -0.159 4.310 4.470 -0.002 0.000 0.225 116 S C 2.010 176.585 174.600 -0.041 0.000 1.030 116 S CA 1.289 59.466 58.200 -0.038 0.000 0.999 116 S CB -0.333 62.811 63.200 -0.094 0.000 0.844 116 S HN 0.452 nan 8.310 nan 0.000 0.459 117 A N 1.744 124.486 122.820 -0.131 0.000 1.883 117 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 117 A C 2.252 179.925 177.584 0.148 0.000 1.186 117 A CA 1.495 53.437 52.037 -0.158 0.000 0.624 117 A CB -0.627 18.101 19.000 -0.454 0.000 0.822 117 A HN 0.611 nan 8.150 nan 0.000 0.444 118 R N -0.478 120.099 120.500 0.128 0.000 2.096 118 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 118 R C 1.631 177.975 176.300 0.073 0.000 1.127 118 R CA 1.388 57.561 56.100 0.120 0.000 0.968 118 R CB -0.427 29.929 30.300 0.093 0.000 0.861 118 R HN 0.483 nan 8.270 nan 0.000 0.440 119 D N -0.133 120.306 120.400 0.064 0.000 2.123 119 D HA -0.212 4.427 4.640 -0.002 0.000 0.196 119 D C 1.435 177.763 176.300 0.046 0.000 0.992 119 D CA 0.971 54.995 54.000 0.039 0.000 0.833 119 D CB -0.394 40.429 40.800 0.039 0.000 0.954 119 D HN 0.309 nan 8.370 nan 0.000 0.455 120 W N 2.077 123.330 121.300 -0.077 0.000 2.333 120 W HA -0.188 4.471 4.660 -0.002 0.000 0.316 120 W C 2.386 178.871 176.519 -0.056 0.000 1.215 120 W CA 2.576 59.873 57.345 -0.081 0.000 1.278 120 W CB -0.499 28.883 29.460 -0.131 0.000 1.154 120 W HN -0.041 nan 8.180 nan 0.000 0.486 121 A N 0.969 123.621 122.820 -0.280 0.000 1.902 121 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 121 A C 2.178 179.500 177.584 -0.436 0.000 1.181 121 A CA 2.001 53.677 52.037 -0.601 0.000 0.623 121 A CB -1.132 17.803 19.000 -0.109 0.000 0.818 121 A HN 0.482 nan 8.150 nan 0.000 0.443 122 R N -0.454 119.903 120.500 -0.240 0.000 2.105 122 R HA -0.141 4.198 4.340 -0.002 0.000 0.239 122 R C 2.127 178.255 176.300 -0.286 0.000 1.135 122 R CA 1.653 57.628 56.100 -0.209 0.000 0.967 122 R CB -0.709 29.527 30.300 -0.106 0.000 0.861 122 R HN 0.457 nan 8.270 nan 0.000 0.442 123 G N -0.578 108.054 108.800 -0.280 0.000 2.509 123 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 123 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 123 G C 1.150 175.836 174.900 -0.356 0.000 1.124 123 G CA 0.772 45.735 45.100 -0.229 0.000 0.776 123 G HN 0.429 nan 8.290 nan 0.000 0.547 124 C N 0.448 119.408 119.300 -0.567 0.000 2.799 124 C HA 0.467 4.926 4.460 -0.002 0.000 0.267 124 C C 0.265 174.827 174.990 -0.714 0.000 1.257 124 C CA -0.785 57.895 59.018 -0.563 0.000 1.702 124 C CB -0.586 26.769 27.740 -0.641 0.000 1.934 124 C HN 0.195 nan 8.230 nan 0.000 0.594 125 I N 1.592 121.658 120.570 -0.840 0.000 2.436 125 I HA 0.423 4.592 4.170 -0.002 0.000 0.289 125 I C -0.550 175.047 176.117 -0.868 0.000 1.010 125 I CA 0.010 60.888 61.300 -0.704 0.000 1.098 125 I CB 0.641 38.432 38.000 -0.349 0.000 1.266 125 I HN 0.251 nan 8.210 nan 0.000 0.434 126 H N 4.821 123.697 119.070 -0.323 0.000 2.747 126 H HA 0.729 5.284 4.556 -0.002 0.000 0.371 126 H C -0.530 174.760 175.328 -0.064 0.000 1.161 126 H CA -0.660 55.279 56.048 -0.182 0.000 1.167 126 H CB 3.162 32.789 29.762 -0.225 0.000 1.732 126 H HN 0.419 nan 8.280 nan 0.000 0.544 127 V N 0.034 120.026 119.914 0.129 0.000 2.962 127 V HA 0.628 4.747 4.120 -0.002 0.000 0.313 127 V C -0.994 175.167 176.094 0.112 0.000 1.099 127 V CA -0.802 61.556 62.300 0.097 0.000 0.971 127 V CB 2.681 34.533 31.823 0.048 0.000 1.028 127 V HN 0.765 nan 8.190 nan 0.000 0.430 128 Q N 2.639 122.492 119.800 0.088 0.000 2.263 128 Q HA 0.450 4.789 4.340 -0.002 0.000 0.262 128 Q C -2.984 173.041 176.000 0.041 0.000 0.984 128 Q CA -1.702 54.139 55.803 0.064 0.000 0.813 128 Q CB 2.977 31.751 28.738 0.059 0.000 1.299 128 Q HN 0.642 nan 8.270 nan 0.000 0.428 129 P HA 0.111 nan 4.420 nan 0.000 0.275 129 P C -0.698 176.612 177.300 0.016 0.000 1.276 129 P CA 0.208 63.322 63.100 0.023 0.000 0.782 129 P CB 0.963 32.676 31.700 0.021 0.000 0.851 130 T N 1.329 115.891 114.554 0.014 0.000 2.893 130 T HA 0.517 4.866 4.350 -0.002 0.000 0.337 130 T C 0.358 175.062 174.700 0.006 0.000 1.587 130 T CA -0.138 61.965 62.100 0.006 0.000 1.066 130 T CB 0.791 69.660 68.868 0.001 0.000 1.414 130 T HN 0.050 nan 8.240 nan 0.000 0.488 131 A N 2.324 125.145 122.820 0.002 0.000 2.218 131 A HA 0.282 4.601 4.320 -0.002 0.000 0.209 131 A C 0.923 178.508 177.584 0.000 0.000 1.168 131 A CA 0.363 52.402 52.037 0.003 0.000 0.804 131 A CB -0.463 18.539 19.000 0.002 0.000 0.834 131 A HN 0.774 nan 8.150 nan 0.000 0.482 132 K N 1.358 121.755 120.400 -0.006 0.000 2.436 132 K HA 0.252 4.570 4.320 -0.002 0.000 0.275 132 K C 0.223 176.821 176.600 -0.003 0.000 0.999 132 K CA 0.362 56.642 56.287 -0.011 0.000 0.980 132 K CB 0.431 32.914 32.500 -0.028 0.000 0.919 132 K HN 0.227 nan 8.250 nan 0.000 0.484 133 S N 2.022 117.723 115.700 0.001 0.000 2.624 133 S HA 0.263 4.732 4.470 -0.002 0.000 0.263 133 S C 1.376 175.982 174.600 0.009 0.000 1.287 133 S CA -0.307 57.899 58.200 0.011 0.000 0.990 133 S CB 1.297 64.508 63.200 0.018 0.000 0.950 133 S HN 0.756 nan 8.310 nan 0.000 0.561 134 A N 0.845 123.678 122.820 0.021 0.000 1.908 134 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 134 A C 2.189 179.792 177.584 0.032 0.000 1.181 134 A CA 1.509 53.562 52.037 0.027 0.000 0.627 134 A CB -1.175 17.853 19.000 0.046 0.000 0.818 134 A HN 0.828 nan 8.150 nan 0.000 0.445 135 L N -0.677 120.571 121.223 0.040 0.000 2.201 135 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 135 L C 1.932 178.869 176.870 0.112 0.000 1.105 135 L CA 1.022 55.920 54.840 0.097 0.000 0.775 135 L CB -0.613 41.494 42.059 0.079 0.000 0.913 135 L HN 0.299 nan 8.230 nan 0.000 0.440 136 D N 0.203 120.623 120.400 0.034 0.000 2.117 136 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 136 D C 2.058 178.317 176.300 -0.068 0.000 0.987 136 D CA 1.128 55.118 54.000 -0.018 0.000 0.829 136 D CB -0.089 40.696 40.800 -0.025 0.000 0.961 136 D HN 0.140 nan 8.370 nan 0.000 0.460 137 L N -0.130 121.051 121.223 -0.069 0.000 2.093 137 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 137 L C 2.025 178.786 176.870 -0.181 0.000 1.085 137 L CA 1.386 56.137 54.840 -0.149 0.000 0.755 137 L CB -0.689 41.264 42.059 -0.177 0.000 0.904 137 L HN 0.149 nan 8.230 nan 0.000 0.435 138 W N 0.242 121.343 121.300 -0.331 0.000 2.317 138 W HA -0.251 4.408 4.660 -0.001 0.000 0.318 138 W C 2.580 178.852 176.519 -0.411 0.000 1.227 138 W CA 2.219 59.256 57.345 -0.513 0.000 1.269 138 W CB -0.873 28.229 29.460 -0.597 0.000 1.155 138 W HN 0.147 nan 8.180 nan 0.000 0.484 139 S N 0.015 115.420 115.700 -0.493 0.000 2.365 139 S HA -0.322 4.147 4.470 -0.002 0.000 0.225 139 S C 1.768 176.089 174.600 -0.466 0.000 1.039 139 S CA 1.833 59.658 58.200 -0.624 0.000 1.033 139 S CB -0.709 62.289 63.200 -0.337 0.000 0.887 139 S HN 0.568 nan 8.310 nan 0.000 0.447 140 E N 0.578 120.586 120.200 -0.320 0.000 2.106 140 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 140 E C 2.026 178.467 176.600 -0.265 0.000 0.984 140 E CA 0.924 57.174 56.400 -0.250 0.000 0.806 140 E CB -0.138 29.445 29.700 -0.195 0.000 0.750 140 E HN 0.492 nan 8.360 nan 0.000 0.458 141 M N 0.398 119.812 119.600 -0.310 0.000 2.175 141 M HA -0.115 4.363 4.480 -0.002 0.000 0.264 141 M C 2.092 178.239 176.300 -0.255 0.000 1.063 141 M CA 1.101 56.243 55.300 -0.263 0.000 1.119 141 M CB 0.031 32.474 32.600 -0.261 0.000 1.377 141 M HN 0.002 nan 8.290 nan 0.000 0.415 142 E N 0.542 120.498 120.200 -0.407 0.000 2.107 142 E HA -0.147 4.201 4.350 -0.002 0.000 0.191 142 E C 1.797 178.226 176.600 -0.286 0.000 0.982 142 E CA 1.190 57.361 56.400 -0.381 0.000 0.809 142 E CB -0.259 29.047 29.700 -0.658 0.000 0.756 142 E HN 0.590 nan 8.360 nan 0.000 0.459 143 E N 0.157 120.178 120.200 -0.299 0.000 2.051 143 E HA -0.124 4.224 4.350 -0.002 0.000 0.192 143 E C 2.150 178.659 176.600 -0.151 0.000 0.991 143 E CA 1.087 57.361 56.400 -0.211 0.000 0.799 143 E CB -0.307 29.271 29.700 -0.204 0.000 0.748 143 E HN 0.293 nan 8.360 nan 0.000 0.449 144 G N 1.210 109.922 108.800 -0.147 0.000 2.418 144 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.217 144 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.217 144 G C 1.426 176.281 174.900 -0.075 0.000 1.158 144 G CA 0.855 45.894 45.100 -0.103 0.000 0.771 144 G HN 0.118 nan 8.290 nan 0.000 0.545 145 R N 0.235 120.689 120.500 -0.077 0.000 2.224 145 R HA -0.235 4.104 4.340 -0.002 0.000 0.255 145 R C 2.159 178.441 176.300 -0.030 0.000 1.130 145 R CA 2.638 58.715 56.100 -0.038 0.000 0.957 145 R CB -0.222 30.055 30.300 -0.039 0.000 0.907 145 R HN 0.424 nan 8.270 nan 0.000 0.446 146 A N -2.452 120.340 122.820 -0.046 0.000 1.728 146 A HA 0.414 4.733 4.320 -0.002 0.000 0.202 146 A C 1.803 179.359 177.584 -0.046 0.000 1.758 146 A CA 0.411 52.415 52.037 -0.054 0.000 1.146 146 A CB -0.757 18.191 19.000 -0.086 0.000 1.056 146 A HN 0.346 nan 8.150 nan 0.000 0.539 147 A N 0.403 123.190 122.820 -0.055 0.000 1.978 147 A HA 0.179 4.498 4.320 -0.002 0.000 0.220 147 A C 2.229 179.793 177.584 -0.033 0.000 1.170 147 A CA 2.451 54.460 52.037 -0.046 0.000 0.636 147 A CB -0.835 18.133 19.000 -0.054 0.000 0.810 147 A HN 1.367 nan 8.150 nan 0.000 0.448 148 A N -1.459 121.344 122.820 -0.028 0.000 2.119 148 A HA 0.229 4.548 4.320 -0.002 0.000 0.216 148 A C 0.955 178.534 177.584 -0.008 0.000 1.152 148 A CA 0.906 52.934 52.037 -0.016 0.000 0.708 148 A CB -0.492 18.502 19.000 -0.010 0.000 0.805 148 A HN 0.709 nan 8.150 nan 0.000 0.460 152 T N 1.903 116.511 114.554 0.090 0.000 2.797 152 T HA 0.452 4.801 4.350 -0.002 0.000 0.279 152 T C -2.563 172.241 174.700 0.174 0.000 0.991 152 T CA -0.942 61.236 62.100 0.130 0.000 0.979 152 T CB 2.014 70.952 68.868 0.118 0.000 0.943 152 T HN 0.043 nan 8.240 nan 0.000 0.444 153 P HA 0.215 nan 4.420 nan 0.000 0.268 153 P C -0.291 177.149 177.300 0.235 0.000 1.205 153 P CA -0.320 62.946 63.100 0.278 0.000 0.771 153 P CB 0.388 32.319 31.700 0.385 0.000 0.858 154 S N 1.804 117.639 115.700 0.226 0.000 2.579 154 S HA 0.090 4.559 4.470 -0.002 0.000 0.275 154 S C 0.513 175.221 174.600 0.180 0.000 1.345 154 S CA -0.491 57.816 58.200 0.179 0.000 1.031 154 S CB 0.187 63.437 63.200 0.084 0.000 0.892 154 S HN 0.291 nan 8.310 nan 0.000 0.529 155 K N 1.095 121.572 120.400 0.129 0.000 2.336 155 K HA 0.030 4.349 4.320 -0.002 0.000 0.262 155 K C 1.508 178.213 176.600 0.175 0.000 0.992 155 K CA -0.070 56.301 56.287 0.140 0.000 0.927 155 K CB 0.207 32.773 32.500 0.110 0.000 0.956 155 K HN 0.574 nan 8.250 nan 0.000 0.495 156 S N 1.548 117.346 115.700 0.163 0.000 2.370 156 S HA -0.116 4.353 4.470 -0.002 0.000 0.226 156 S C 0.711 175.548 174.600 0.395 0.000 1.033 156 S CA 1.076 59.443 58.200 0.279 0.000 1.011 156 S CB 0.011 63.090 63.200 -0.201 0.000 0.852 156 S HN 0.512 nan 8.310 nan 0.000 0.457 157 I N 0.298 121.005 120.570 0.229 0.000 2.743 157 I HA 0.344 4.513 4.170 -0.002 0.000 0.292 157 I C -1.845 174.313 176.117 0.068 0.000 1.343 157 I CA -0.646 60.741 61.300 0.144 0.000 1.038 157 I CB 1.949 40.046 38.000 0.162 0.000 1.311 157 I HN 0.426 nan 8.210 nan 0.000 0.426 158 E N 6.495 126.714 120.200 0.031 0.000 2.393 158 E HA 0.694 5.043 4.350 -0.002 0.000 0.273 158 E C -2.027 174.496 176.600 -0.127 0.000 0.918 158 E CA -0.962 55.392 56.400 -0.078 0.000 0.773 158 E CB 2.868 32.539 29.700 -0.048 0.000 1.275 158 E HN 0.321 nan 8.360 nan 0.000 0.451 159 L N 1.176 122.170 121.223 -0.383 0.000 2.381 159 L HA 0.520 4.859 4.340 -0.002 0.000 0.268 159 L C -1.381 175.112 176.870 -0.627 0.000 0.997 159 L CA -0.374 54.174 54.840 -0.486 0.000 0.818 159 L CB 1.566 43.294 42.059 -0.551 0.000 1.310 159 L HN 0.568 nan 8.230 nan 0.000 0.416 160 F N 3.420 123.263 119.950 -0.179 0.000 2.477 160 F HA 0.579 5.105 4.527 -0.002 0.000 0.335 160 F C -0.437 175.269 175.800 -0.156 0.000 1.130 160 F CA -0.610 57.343 58.000 -0.078 0.000 0.948 160 F CB 1.233 40.232 39.000 -0.003 0.000 1.154 160 F HN 0.075 nan 8.300 nan 0.000 0.439 161 L N 5.275 126.505 121.223 0.011 0.000 2.282 161 L HA 0.645 4.984 4.340 -0.002 0.000 0.288 161 L C -0.748 176.142 176.870 0.034 0.000 1.033 161 L CA -0.591 54.226 54.840 -0.039 0.000 0.807 161 L CB 1.224 43.240 42.059 -0.072 0.000 1.209 161 L HN 0.514 nan 8.230 nan 0.000 0.423 162 L N 2.644 123.883 121.223 0.027 0.000 2.386 162 L HA 0.722 5.060 4.340 -0.002 0.000 0.271 162 L C -0.307 176.578 176.870 0.026 0.000 0.993 162 L CA -0.357 54.504 54.840 0.034 0.000 0.819 162 L CB 2.129 44.207 42.059 0.030 0.000 1.294 162 L HN 0.580 nan 8.230 nan 0.000 0.414 163 S N 0.187 115.902 115.700 0.026 0.000 2.537 163 S HA 0.235 4.703 4.470 -0.002 0.000 0.270 163 S C -1.452 173.160 174.600 0.020 0.000 1.142 163 S CA -0.614 57.600 58.200 0.024 0.000 0.870 163 S CB 1.854 65.070 63.200 0.027 0.000 1.112 163 S HN 0.694 nan 8.310 nan 0.000 0.466 164 D N 2.998 123.408 120.400 0.018 0.000 2.608 164 D HA 0.360 4.999 4.640 -0.002 0.000 0.224 164 D C 0.090 176.399 176.300 0.015 0.000 1.123 164 D CA 0.010 54.018 54.000 0.014 0.000 1.030 164 D CB -0.456 40.351 40.800 0.012 0.000 1.093 164 D HN 0.443 nan 8.370 nan 0.000 0.497 165 V N -0.992 118.931 119.914 0.016 0.000 3.126 165 V HA 0.501 4.620 4.120 -0.002 0.000 0.314 165 V C 1.348 177.451 176.094 0.014 0.000 1.138 165 V CA -0.654 61.655 62.300 0.015 0.000 1.034 165 V CB 1.228 33.062 31.823 0.018 0.000 1.075 165 V HN 0.075 nan 8.190 nan 0.000 0.442 166 S N 0.724 116.432 115.700 0.013 0.000 2.355 166 S HA 0.031 4.500 4.470 -0.002 0.000 0.222 166 S C 0.933 175.541 174.600 0.013 0.000 1.031 166 S CA 1.608 59.815 58.200 0.011 0.000 0.993 166 S CB -0.297 62.910 63.200 0.010 0.000 0.859 166 S HN 1.574 nan 8.310 nan 0.000 0.453 167 T N -1.118 113.445 114.554 0.015 0.000 2.812 167 T HA 0.443 4.792 4.350 -0.002 0.000 0.294 167 T C -0.143 174.569 174.700 0.020 0.000 1.159 167 T CA -0.004 62.106 62.100 0.017 0.000 1.008 167 T CB 1.222 70.099 68.868 0.015 0.000 1.289 167 T HN 0.138 nan 8.240 nan 0.000 0.514 168 D N -0.131 120.282 120.400 0.022 0.000 2.363 168 D HA 0.086 4.725 4.640 -0.002 0.000 0.220 168 D C 1.305 177.619 176.300 0.023 0.000 0.994 168 D CA 0.246 54.261 54.000 0.025 0.000 0.890 168 D CB -0.206 40.610 40.800 0.027 0.000 0.906 168 D HN 0.340 nan 8.370 nan 0.000 0.530 169 S N -1.019 114.693 115.700 0.020 0.000 2.539 169 S HA 0.104 4.572 4.470 -0.002 0.000 0.221 169 S C 0.231 174.842 174.600 0.017 0.000 0.987 169 S CA -0.406 57.805 58.200 0.018 0.000 0.929 169 S CB 0.316 63.525 63.200 0.016 0.000 0.832 169 S HN 0.223 nan 8.310 nan 0.000 0.492 170 T N 5.227 119.791 114.554 0.018 0.000 2.834 170 T HA 0.199 4.548 4.350 -0.002 0.000 0.298 170 T C -2.616 172.095 174.700 0.018 0.000 0.966 170 T CA -0.837 61.273 62.100 0.017 0.000 1.141 170 T CB 0.562 69.439 68.868 0.016 0.000 0.905 170 T HN 0.053 nan 8.240 nan 0.000 0.535 171 P HA 0.156 nan 4.420 nan 0.000 0.267 171 P C -0.237 177.074 177.300 0.019 0.000 1.205 171 P CA -0.185 62.925 63.100 0.018 0.000 0.765 171 P CB 0.209 31.918 31.700 0.015 0.000 0.828 172 I N 6.190 126.773 120.570 0.022 0.000 2.436 172 I HA 0.131 4.299 4.170 -0.002 0.000 0.289 172 I C -1.769 174.360 176.117 0.019 0.000 1.083 172 I CA -1.921 59.392 61.300 0.023 0.000 1.372 172 I CB 0.306 38.323 38.000 0.028 0.000 1.408 172 I HN 0.208 nan 8.210 nan 0.000 0.516 173 P HA -0.017 nan 4.420 nan 0.000 0.268 173 P C -0.581 176.728 177.300 0.016 0.000 1.208 173 P CA -0.374 62.735 63.100 0.015 0.000 0.777 173 P CB 0.352 32.060 31.700 0.014 0.000 0.875 174 Q N 2.272 122.080 119.800 0.014 0.000 2.283 174 Q HA -0.082 4.256 4.340 -0.002 0.000 0.301 174 Q C 0.504 176.512 176.000 0.014 0.000 1.063 174 Q CA 1.220 57.031 55.803 0.013 0.000 0.952 174 Q CB -0.235 28.509 28.738 0.011 0.000 1.166 174 Q HN 0.532 nan 8.270 nan 0.000 0.381 175 D N -1.077 119.332 120.400 0.015 0.000 3.046 175 D HA -0.212 4.426 4.640 -0.002 0.000 0.210 175 D C -0.110 176.201 176.300 0.019 0.000 1.124 175 D CA 1.262 55.273 54.000 0.017 0.000 0.986 175 D CB -0.990 39.819 40.800 0.014 0.000 1.118 175 D HN 0.650 nan 8.370 nan 0.000 0.416 176 A N 0.259 123.090 122.820 0.019 0.000 2.386 176 A HA 0.461 4.780 4.320 -0.002 0.000 0.248 176 A C 0.762 178.361 177.584 0.024 0.000 1.082 176 A CA 0.363 52.412 52.037 0.021 0.000 0.789 176 A CB 0.619 19.631 19.000 0.020 0.000 1.025 176 A HN 0.038 nan 8.150 nan 0.000 0.490 177 T N 1.161 115.731 114.554 0.026 0.000 2.856 177 T HA 0.471 4.820 4.350 -0.002 0.000 0.292 177 T C -0.300 174.418 174.700 0.030 0.000 0.980 177 T CA -0.090 62.028 62.100 0.030 0.000 1.091 177 T CB 0.766 69.653 68.868 0.030 0.000 0.936 177 T HN 0.415 nan 8.240 nan 0.000 0.503 178 V N 4.187 124.121 119.914 0.033 0.000 2.448 178 V HA 0.370 4.489 4.120 -0.002 0.000 0.295 178 V C 0.008 176.122 176.094 0.033 0.000 1.025 178 V CA -0.861 61.459 62.300 0.032 0.000 0.859 178 V CB 1.794 33.639 31.823 0.037 0.000 0.988 178 V HN 0.804 nan 8.190 nan 0.000 0.431 179 E N 4.724 124.940 120.200 0.028 0.000 2.204 179 E HA 0.607 4.956 4.350 -0.002 0.000 0.276 179 E C -1.063 175.540 176.600 0.004 0.000 0.974 179 E CA -0.525 55.894 56.400 0.032 0.000 0.815 179 E CB 2.921 32.640 29.700 0.031 0.000 1.119 179 E HN 0.499 nan 8.360 nan 0.000 0.393 180 I N 2.808 123.380 120.570 0.004 0.000 2.436 180 I HA 0.216 4.385 4.170 -0.002 0.000 0.289 180 I C -0.774 175.291 176.117 -0.087 0.000 1.010 180 I CA -1.014 60.206 61.300 -0.133 0.000 1.098 180 I CB 1.589 39.418 38.000 -0.286 0.000 1.266 180 I HN 0.184 nan 8.210 nan 0.000 0.434 181 L N 7.299 128.487 121.223 -0.058 0.000 2.265 181 L HA 0.531 4.870 4.340 -0.002 0.000 0.289 181 L C -1.097 175.795 176.870 0.037 0.000 1.033 181 L CA 0.137 55.037 54.840 0.099 0.000 0.814 181 L CB 0.476 42.657 42.059 0.204 0.000 1.203 181 L HN 0.239 nan 8.230 nan 0.000 0.423 182 F N 4.186 124.234 119.950 0.163 0.000 2.394 182 F HA 0.401 4.926 4.527 -0.002 0.000 0.340 182 F C 0.067 175.956 175.800 0.147 0.000 1.105 182 F CA -0.245 57.818 58.000 0.104 0.000 1.124 182 F CB 0.909 39.893 39.000 -0.026 0.000 1.145 182 F HN 0.531 nan 8.300 nan 0.000 0.505 183 H N 1.273 120.428 119.070 0.143 0.000 2.744 183 H HA 0.591 5.146 4.556 -0.002 0.000 0.339 183 H C -1.457 173.813 175.328 -0.095 0.000 1.004 183 H CA -0.783 55.174 56.048 -0.151 0.000 1.257 183 H CB 1.403 31.169 29.762 0.006 0.000 1.552 183 H HN 0.485 nan 8.280 nan 0.000 0.522 184 S N 4.288 119.764 115.700 -0.374 0.000 2.538 184 S HA 0.225 4.694 4.470 -0.002 0.000 0.288 184 S C -0.568 173.971 174.600 -0.101 0.000 1.108 184 S CA -0.990 57.096 58.200 -0.189 0.000 0.971 184 S CB 1.161 64.267 63.200 -0.155 0.000 1.041 184 S HN 0.773 nan 8.310 nan 0.000 0.483 185 N N 1.337 120.102 118.700 0.109 0.000 2.452 185 N HA -0.003 4.736 4.740 -0.002 0.000 0.266 185 N C 0.834 176.520 175.510 0.293 0.000 1.209 185 N CA 0.509 53.681 53.050 0.203 0.000 0.929 185 N CB 0.247 38.916 38.487 0.303 0.000 1.063 185 N HN 0.825 nan 8.380 nan 0.000 0.472 186 H N 2.817 121.961 119.070 0.125 0.000 2.521 186 H HA -0.079 4.476 4.556 -0.002 0.000 0.286 186 H C 1.747 177.062 175.328 -0.023 0.000 1.034 186 H CA 0.370 56.497 56.048 0.133 0.000 1.278 186 H CB 0.477 30.316 29.762 0.127 0.000 1.386 186 H HN 0.475 nan 8.280 nan 0.000 0.567 187 L N 0.106 121.245 121.223 -0.140 0.000 2.079 187 L HA -0.192 4.146 4.340 -0.002 0.000 0.210 187 L C 0.880 177.457 176.870 -0.488 0.000 1.081 187 L CA 1.679 56.225 54.840 -0.490 0.000 0.752 187 L CB -0.538 40.951 42.059 -0.950 0.000 0.896 187 L HN 0.242 nan 8.230 nan 0.000 0.433 188 F N -2.597 117.302 119.950 -0.084 0.000 2.727 188 F HA 0.229 4.755 4.527 -0.002 0.000 0.302 188 F C -0.167 175.236 175.800 -0.662 0.000 1.097 188 F CA -0.493 57.227 58.000 -0.467 0.000 1.330 188 F CB -0.468 38.095 39.000 -0.729 0.000 1.084 188 F HN -0.022 nan 8.300 nan 0.000 0.578 189 W N -0.301 121.089 121.300 0.149 0.000 3.137 189 W HA 0.398 5.057 4.660 -0.002 0.000 0.324 189 W C -0.911 175.688 176.519 0.133 0.000 1.253 189 W CA -1.376 56.029 57.345 0.101 0.000 1.183 189 W CB 0.517 29.997 29.460 0.035 0.000 1.424 189 W HN -0.247 nan 8.180 nan 0.000 0.566 190 D N -0.547 120.057 120.400 0.340 0.000 2.549 190 D HA 0.467 5.106 4.640 -0.002 0.000 0.270 190 D C 1.377 177.730 176.300 0.088 0.000 1.181 190 D CA -0.350 53.800 54.000 0.250 0.000 1.070 190 D CB 0.189 41.103 40.800 0.191 0.000 1.154 190 D HN 0.488 nan 8.370 nan 0.000 0.602 191 G N -0.414 108.396 108.800 0.016 0.000 2.475 191 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 191 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 191 G C 1.488 176.154 174.900 -0.389 0.000 1.125 191 G CA 0.737 45.730 45.100 -0.179 0.000 0.755 191 G HN 0.529 nan 8.290 nan 0.000 0.565 192 I N 1.009 121.356 120.570 -0.372 0.000 2.202 192 I HA -0.073 4.096 4.170 -0.002 0.000 0.242 192 I C 3.104 178.847 176.117 -0.622 0.000 1.091 192 I CA 1.088 61.986 61.300 -0.670 0.000 1.368 192 I CB -0.592 37.145 38.000 -0.439 0.000 1.058 192 I HN 0.252 nan 8.210 nan 0.000 0.410 193 G N -0.278 108.360 108.800 -0.270 0.000 2.422 193 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 193 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 193 G C 1.860 176.721 174.900 -0.064 0.000 1.146 193 G CA 0.833 45.849 45.100 -0.141 0.000 0.769 193 G HN 0.444 nan 8.290 nan 0.000 0.547 194 C N 0.267 119.454 119.300 -0.188 0.000 2.446 194 C HA 0.132 4.591 4.460 -0.002 0.000 0.277 194 C C 3.041 177.773 174.990 -0.430 0.000 1.275 194 C CA 0.840 59.519 59.018 -0.565 0.000 1.727 194 C CB -0.800 26.617 27.740 -0.539 0.000 2.010 194 C HN 0.484 nan 8.230 nan 0.000 0.486 195 R N 0.493 120.754 120.500 -0.397 0.000 2.096 195 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 195 R C 2.321 178.441 176.300 -0.300 0.000 1.127 195 R CA 1.406 57.282 56.100 -0.374 0.000 0.968 195 R CB -0.255 29.828 30.300 -0.361 0.000 0.861 195 R HN 0.573 nan 8.270 nan 0.000 0.440 196 K N -0.159 120.018 120.400 -0.372 0.000 2.063 196 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 196 K C 1.823 178.451 176.600 0.047 0.000 1.048 196 K CA 1.484 57.664 56.287 -0.179 0.000 0.928 196 K CB -0.224 31.980 32.500 -0.493 0.000 0.713 196 K HN 0.084 nan 8.250 nan 0.000 0.442 197 F N 1.066 120.984 119.950 -0.053 0.000 2.186 197 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 197 F C 1.907 177.593 175.800 -0.190 0.000 1.090 197 F CA 0.893 58.915 58.000 0.036 0.000 1.307 197 F CB -0.068 38.891 39.000 -0.070 0.000 1.019 197 F HN -0.268 nan 8.300 nan 0.000 0.489 198 V N 0.276 119.964 119.914 -0.378 0.000 2.287 198 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 198 V C 2.763 178.438 176.094 -0.698 0.000 1.053 198 V CA 2.042 63.849 62.300 -0.822 0.000 1.027 198 V CB -1.666 29.462 31.823 -1.160 0.000 0.646 198 V HN 0.528 nan 8.190 nan 0.000 0.447 199 G N -0.337 108.238 108.800 -0.376 0.000 2.440 199 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 199 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 199 G C 1.249 176.130 174.900 -0.030 0.000 1.154 199 G CA 1.128 46.153 45.100 -0.125 0.000 0.767 199 G HN 0.513 nan 8.290 nan 0.000 0.552 200 D N 0.562 120.919 120.400 -0.071 0.000 2.097 200 D HA -0.078 4.561 4.640 -0.002 0.000 0.195 200 D C 2.677 178.943 176.300 -0.057 0.000 0.989 200 D CA 0.529 54.504 54.000 -0.040 0.000 0.827 200 D CB -0.379 40.372 40.800 -0.081 0.000 0.966 200 D HN 0.300 nan 8.370 nan 0.000 0.456 201 L N 0.007 121.128 121.223 -0.169 0.000 2.042 201 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 201 L C 2.471 179.554 176.870 0.355 0.000 1.076 201 L CA 0.801 55.689 54.840 0.080 0.000 0.749 201 L CB -0.377 41.793 42.059 0.186 0.000 0.893 201 L HN -0.019 nan 8.230 nan 0.000 0.432 202 F N 0.141 120.188 119.950 0.161 0.000 2.234 202 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 202 F C 2.737 178.587 175.800 0.084 0.000 1.087 202 F CA 1.129 59.230 58.000 0.169 0.000 1.340 202 F CB -0.964 38.148 39.000 0.186 0.000 1.031 202 F HN 0.102 nan 8.300 nan 0.000 0.500 203 R N 0.735 121.387 120.500 0.253 0.000 2.062 203 R HA -0.136 4.203 4.340 -0.002 0.000 0.231 203 R C 2.194 178.545 176.300 0.086 0.000 1.136 203 R CA 1.422 57.606 56.100 0.140 0.000 0.948 203 R CB -0.602 29.766 30.300 0.112 0.000 0.845 203 R HN 0.255 nan 8.270 nan 0.000 0.430 204 L N 0.524 121.802 121.223 0.092 0.000 2.083 204 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 204 L C 2.540 179.466 176.870 0.094 0.000 1.083 204 L CA 0.741 55.632 54.840 0.085 0.000 0.752 204 L CB -0.359 41.772 42.059 0.121 0.000 0.899 204 L HN 0.161 nan 8.230 nan 0.000 0.433 205 V N 0.328 120.273 119.914 0.052 0.000 2.759 205 V HA -0.156 3.962 4.120 -0.002 0.000 0.256 205 V C 2.320 178.390 176.094 -0.039 0.000 1.080 205 V CA 1.811 64.080 62.300 -0.052 0.000 1.101 205 V CB -0.446 31.055 31.823 -0.535 0.000 0.698 205 V HN 0.536 nan 8.190 nan 0.000 0.477 206 G N -0.928 107.843 108.800 -0.048 0.000 2.470 206 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.220 206 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.220 206 G C 1.662 176.478 174.900 -0.140 0.000 1.121 206 G CA 1.044 46.103 45.100 -0.068 0.000 0.766 206 G HN 0.562 nan 8.290 nan 0.000 0.553 207 S N -0.565 114.972 115.700 -0.271 0.000 2.515 207 S HA 0.040 4.508 4.470 -0.002 0.000 0.231 207 S C 1.192 175.386 174.600 -0.676 0.000 0.987 207 S CA 0.529 58.410 58.200 -0.533 0.000 0.936 207 S CB -0.179 62.547 63.200 -0.790 0.000 0.766 207 S HN 0.578 nan 8.310 nan 0.000 0.528 208 Y N -0.064 120.199 120.300 -0.062 0.000 2.527 208 Y HA 0.453 5.002 4.550 -0.001 0.000 0.247 208 Y C 0.331 176.196 175.900 -0.058 0.000 1.138 208 Y CA -1.082 56.982 58.100 -0.059 0.000 1.228 208 Y CB 0.017 38.435 38.460 -0.071 0.000 1.252 208 Y HN 0.086 nan 8.280 nan 0.000 0.531 209 I N 0.825 121.411 120.570 0.026 0.000 2.452 209 I HA 0.277 4.446 4.170 -0.002 0.000 0.287 209 I C 1.231 177.349 176.117 0.003 0.000 1.079 209 I CA 0.627 61.932 61.300 0.009 0.000 1.387 209 I CB 0.319 38.309 38.000 -0.016 0.000 1.404 209 I HN 0.474 nan 8.210 nan 0.000 0.522 210 G N 4.898 113.707 108.800 0.014 0.000 2.137 210 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.237 210 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.237 210 G C 0.123 175.028 174.900 0.008 0.000 1.002 210 G CA -0.446 44.659 45.100 0.007 0.000 0.702 210 G HN 0.625 nan 8.290 nan 0.000 0.515 211 R N -0.381 120.133 120.500 0.022 0.000 2.670 211 R HA 0.845 5.184 4.340 -0.002 0.000 0.289 211 R C 0.155 176.478 176.300 0.039 0.000 0.965 211 R CA 0.320 56.435 56.100 0.026 0.000 0.899 211 R CB 2.001 32.319 30.300 0.030 0.000 1.173 211 R HN 0.961 nan 8.270 nan 0.000 0.456 212 S N 0.767 116.484 115.700 0.029 0.000 0.000 212 S HA 0.382 4.851 4.470 -0.002 0.000 0.000 212 S C -1.258 nan 174.600 nan 0.000 0.000 212 S CA -0.451 nan 58.200 nan 0.000 0.000 212 S CB 1.166 nan 63.200 nan 0.000 0.000 212 S HN 0.652 nan 8.310 nan 0.000 0.000 213 D N -1.333 119.092 120.400 0.040 0.000 0.000 213 D HA 0.054 4.693 4.640 -0.002 0.000 0.000 213 D C 0.886 177.216 176.300 0.052 0.000 0.000 213 D CA 1.004 55.024 54.000 0.034 0.000 0.000 213 D CB -1.327 39.486 40.800 0.021 0.000 0.000 213 D HN 0.810 nan 8.370 nan 0.000 0.000 214 S N -0.149 115.597 115.700 0.076 0.000 2.399 214 S HA -0.183 4.286 4.470 -0.002 0.000 0.231 214 S C 2.326 176.959 174.600 0.056 0.000 1.022 214 S CA 1.524 59.787 58.200 0.105 0.000 0.983 214 S CB -0.656 62.609 63.200 0.108 0.000 0.803 214 S HN 0.502 nan 8.310 nan 0.000 0.480 215 R N 1.336 121.857 120.500 0.034 0.000 2.200 215 R HA 0.058 4.397 4.340 -0.002 0.000 0.234 215 R C 1.907 178.220 176.300 0.022 0.000 1.127 215 R CA 1.723 57.837 56.100 0.023 0.000 0.989 215 R CB -1.427 28.884 30.300 0.018 0.000 0.869 215 R HN 0.860 nan 8.270 nan 0.000 0.459 216 E N -0.550 119.663 120.200 0.023 0.000 2.479 216 E HA 0.193 4.542 4.350 -0.002 0.000 0.193 216 E C 0.141 176.747 176.600 0.009 0.000 1.049 216 E CA -0.378 56.030 56.400 0.013 0.000 0.870 216 E CB 0.128 29.835 29.700 0.010 0.000 0.944 216 E HN 0.554 nan 8.360 nan 0.000 0.492 217 M N 1.175 120.788 119.600 0.021 0.000 2.226 217 M HA 0.077 4.556 4.480 -0.002 0.000 0.324 217 M C 0.530 176.822 176.300 -0.013 0.000 1.112 217 M CA 0.020 55.328 55.300 0.013 0.000 1.176 217 M CB 0.503 33.137 32.600 0.056 0.000 1.430 217 M HN -0.210 nan 8.290 nan 0.000 0.462 218 K N 2.102 122.478 120.400 -0.040 0.000 2.472 218 K HA -0.021 4.298 4.320 -0.002 0.000 0.280 218 K C -0.420 176.120 176.600 -0.100 0.000 1.028 218 K CA 0.063 56.306 56.287 -0.073 0.000 1.045 218 K CB 0.438 32.879 32.500 -0.099 0.000 0.902 218 K HN 0.526 nan 8.250 nan 0.000 0.478 219 K N 4.622 124.966 120.400 -0.094 0.000 2.382 219 K HA 0.145 4.464 4.320 -0.002 0.000 0.275 219 K C 0.327 176.779 176.600 -0.247 0.000 1.009 219 K CA -0.273 55.946 56.287 -0.114 0.000 0.970 219 K CB 0.072 32.537 32.500 -0.057 0.000 0.934 219 K HN 0.504 nan 8.250 nan 0.000 0.479 220 I N 2.670 123.011 120.570 -0.381 0.000 2.556 220 I HA 0.021 4.189 4.170 -0.002 0.000 0.284 220 I C 0.805 176.510 176.117 -0.687 0.000 1.114 220 I CA -0.165 60.684 61.300 -0.752 0.000 1.418 220 I CB 0.942 38.218 38.000 -1.206 0.000 1.394 220 I HN 0.599 nan 8.210 nan 0.000 0.552 221 Q N 6.420 125.919 119.800 -0.502 0.000 2.678 221 Q HA 0.103 4.442 4.340 -0.002 0.000 0.222 221 Q C -0.916 175.046 176.000 -0.063 0.000 1.281 221 Q CA -0.113 55.566 55.803 -0.208 0.000 0.994 221 Q CB -0.025 28.654 28.738 -0.098 0.000 1.452 221 Q HN 0.402 nan 8.270 nan 0.000 0.570 222 W N 0.796 122.165 121.300 0.115 0.000 2.257 222 W HA 0.189 4.848 4.660 -0.002 0.000 0.337 222 W C 1.501 178.058 176.519 0.064 0.000 1.321 222 W CA 1.090 58.504 57.345 0.115 0.000 1.267 222 W CB 0.592 30.083 29.460 0.051 0.000 1.187 222 W HN 0.825 nan 8.180 nan 0.000 0.565 223 G N 0.655 109.652 108.800 0.329 0.000 2.424 223 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.207 223 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.207 223 G C 0.993 175.932 174.900 0.065 0.000 1.061 223 G CA 0.167 45.353 45.100 0.144 0.000 0.657 223 G HN 0.519 nan 8.290 nan 0.000 0.508 224 Q N 0.810 120.667 119.800 0.094 0.000 2.500 224 Q HA 0.018 4.357 4.340 -0.002 0.000 0.213 224 Q C 2.134 177.957 176.000 -0.296 0.000 0.974 224 Q CA 1.258 57.069 55.803 0.012 0.000 0.918 224 Q CB -0.020 28.836 28.738 0.197 0.000 0.980 224 Q HN 0.801 nan 8.270 nan 0.000 0.505 225 E N 0.887 120.813 120.200 -0.456 0.000 2.442 225 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 225 E C 1.548 177.848 176.600 -0.500 0.000 1.030 225 E CA 0.216 56.144 56.400 -0.787 0.000 0.869 225 E CB -0.123 29.136 29.700 -0.735 0.000 0.857 225 E HN 0.409 nan 8.360 nan 0.000 0.505 226 I N 2.412 122.796 120.570 -0.310 0.000 2.208 226 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 226 I C 2.538 178.422 176.117 -0.388 0.000 1.097 226 I CA 2.113 63.210 61.300 -0.337 0.000 1.363 226 I CB -0.345 37.546 38.000 -0.181 0.000 1.051 226 I HN 0.157 nan 8.210 nan 0.000 0.413 227 K N 0.271 120.497 120.400 -0.290 0.000 2.515 227 K HA -0.087 4.232 4.320 -0.002 0.000 0.196 227 K C 1.142 177.594 176.600 -0.247 0.000 1.038 227 K CA 1.129 57.278 56.287 -0.230 0.000 0.967 227 K CB -0.281 32.128 32.500 -0.151 0.000 0.780 227 K HN 0.293 nan 8.250 nan 0.000 0.483 228 N N 0.931 119.421 118.700 -0.350 0.000 2.373 228 N HA 0.103 4.841 4.740 -0.002 0.000 0.181 228 N C 0.196 175.517 175.510 -0.315 0.000 1.082 228 N CA 0.087 52.938 53.050 -0.333 0.000 0.885 228 N CB 0.039 38.250 38.487 -0.461 0.000 0.977 228 N HN 0.148 nan 8.380 nan 0.000 0.462 229 L N 1.482 122.453 121.223 -0.419 0.000 2.543 229 L HA -0.044 4.295 4.340 -0.002 0.000 0.285 229 L C 0.658 177.438 176.870 -0.151 0.000 1.236 229 L CA 0.220 54.828 54.840 -0.386 0.000 0.871 229 L CB 0.161 41.816 42.059 -0.673 0.000 1.121 229 L HN -0.038 nan 8.230 nan 0.000 0.501 230 S N 4.353 119.981 115.700 -0.120 0.000 2.552 230 S HA 0.112 4.581 4.470 -0.002 0.000 0.289 230 S C -1.909 172.755 174.600 0.108 0.000 1.304 230 S CA -0.929 57.161 58.200 -0.183 0.000 1.063 230 S CB 0.315 63.048 63.200 -0.778 0.000 0.848 230 S HN 0.434 nan 8.310 nan 0.000 0.499 231 P HA 0.271 nan 4.420 nan 0.000 0.272 231 P C -2.828 174.688 177.300 0.360 0.000 1.240 231 P CA -1.782 61.522 63.100 0.340 0.000 0.791 231 P CB -0.758 31.111 31.700 0.281 0.000 0.978 232 P HA -0.030 nan 4.420 nan 0.000 0.267 232 P C 1.229 178.640 177.300 0.184 0.000 1.205 232 P CA 0.104 63.271 63.100 0.111 0.000 0.765 232 P CB 0.330 32.041 31.700 0.018 0.000 0.828 233 V N 4.651 124.671 119.914 0.176 0.000 2.392 233 V HA -0.281 3.837 4.120 -0.002 0.000 0.249 233 V C 2.128 178.227 176.094 0.008 0.000 1.059 233 V CA 2.728 65.064 62.300 0.060 0.000 1.051 233 V CB -1.281 30.535 31.823 -0.011 0.000 0.658 233 V HN 0.437 nan 8.190 nan 0.000 0.455 234 V N -0.285 119.642 119.914 0.022 0.000 2.332 234 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 234 V C 2.204 178.325 176.094 0.045 0.000 1.055 234 V CA 2.991 65.310 62.300 0.032 0.000 1.038 234 V CB -0.854 31.022 31.823 0.089 0.000 0.651 234 V HN 0.543 nan 8.190 nan 0.000 0.450 235 D N -0.242 120.199 120.400 0.068 0.000 2.363 235 D HA 0.001 4.640 4.640 -0.002 0.000 0.220 235 D C 2.074 178.417 176.300 0.072 0.000 0.994 235 D CA 1.342 55.384 54.000 0.070 0.000 0.890 235 D CB 0.435 41.286 40.800 0.085 0.000 0.906 235 D HN 0.549 nan 8.370 nan 0.000 0.530 236 S N -0.099 115.642 115.700 0.069 0.000 2.556 236 S HA 0.152 4.621 4.470 -0.002 0.000 0.216 236 S C 0.996 175.613 174.600 0.029 0.000 0.970 236 S CA -0.264 57.974 58.200 0.063 0.000 0.912 236 S CB 0.632 63.877 63.200 0.074 0.000 0.790 236 S HN 0.165 nan 8.310 nan 0.000 0.504 237 L N 1.624 122.863 121.223 0.028 0.000 2.436 237 L HA 0.277 4.616 4.340 -0.002 0.000 0.265 237 L C 1.394 178.292 176.870 0.047 0.000 1.168 237 L CA -0.394 54.471 54.840 0.041 0.000 0.815 237 L CB 0.492 42.578 42.059 0.044 0.000 1.109 237 L HN -0.024 nan 8.230 nan 0.000 0.462 238 K N 0.986 121.423 120.400 0.060 0.000 2.057 238 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 238 K C 0.347 176.973 176.600 0.043 0.000 1.049 238 K CA 0.911 57.224 56.287 0.043 0.000 0.931 238 K CB -0.073 32.447 32.500 0.033 0.000 0.714 238 K HN 0.270 nan 8.250 nan 0.000 0.440 239 L N 2.123 123.383 121.223 0.062 0.000 2.380 239 L HA 0.056 4.395 4.340 -0.002 0.000 0.273 239 L C -0.390 176.489 176.870 0.014 0.000 1.138 239 L CA -0.038 54.828 54.840 0.044 0.000 0.832 239 L CB 0.849 42.950 42.059 0.069 0.000 1.124 239 L HN -0.010 nan 8.230 nan 0.000 0.454 240 D N 3.875 124.276 120.400 0.001 0.000 2.336 240 D HA 0.054 4.693 4.640 -0.002 0.000 0.249 240 D C 1.145 177.417 176.300 -0.047 0.000 1.213 240 D CA -0.203 53.789 54.000 -0.013 0.000 0.870 240 D CB 0.621 41.416 40.800 -0.007 0.000 1.076 240 D HN 0.527 nan 8.370 nan 0.000 0.483 241 I N 1.735 122.266 120.570 -0.065 0.000 2.830 241 I HA -0.073 4.096 4.170 -0.002 0.000 0.263 241 I C 1.158 177.197 176.117 -0.130 0.000 1.230 241 I CA 0.767 61.983 61.300 -0.139 0.000 1.480 241 I CB -0.485 37.427 38.000 -0.146 0.000 1.095 241 I HN 0.154 nan 8.210 nan 0.000 0.455 242 N N 1.066 119.726 118.700 -0.068 0.000 2.348 242 N HA -0.170 4.568 4.740 -0.002 0.000 0.185 242 N C 1.639 177.119 175.510 -0.050 0.000 1.019 242 N CA 1.745 54.766 53.050 -0.049 0.000 0.880 242 N CB -0.343 38.129 38.487 -0.025 0.000 0.965 242 N HN 0.696 nan 8.380 nan 0.000 0.437 243 T N -1.689 112.830 114.554 -0.057 0.000 3.113 243 T HA 0.124 4.472 4.350 -0.002 0.000 0.256 243 T C 0.649 175.320 174.700 -0.047 0.000 1.131 243 T CA 0.015 62.093 62.100 -0.037 0.000 1.074 243 T CB -0.247 68.609 68.868 -0.019 0.000 0.944 243 T HN 0.021 nan 8.240 nan 0.000 0.516 244 L N 1.172 122.325 121.223 -0.116 0.000 2.452 244 L HA 0.594 4.933 4.340 -0.002 0.000 0.267 244 L C 1.186 178.040 176.870 -0.027 0.000 1.188 244 L CA -0.134 54.615 54.840 -0.151 0.000 0.821 244 L CB 0.534 42.276 42.059 -0.527 0.000 1.102 244 L HN 0.412 nan 8.230 nan 0.000 0.470 245 G N -0.655 108.173 108.800 0.047 0.000 3.003 245 G HA2 0.249 4.208 3.960 -0.002 0.000 0.243 245 G HA3 0.249 4.208 3.960 -0.002 0.000 0.243 245 G C 0.473 175.423 174.900 0.083 0.000 1.176 245 G CA 0.396 45.534 45.100 0.064 0.000 0.812 245 G HN 0.558 nan 8.290 nan 0.000 0.584 246 S N -1.041 114.691 115.700 0.053 0.000 2.406 246 S HA 0.044 4.512 4.470 -0.002 0.000 0.228 246 S C 2.174 176.788 174.600 0.023 0.000 1.020 246 S CA 2.063 60.279 58.200 0.027 0.000 0.965 246 S CB -0.588 62.622 63.200 0.016 0.000 0.798 246 S HN 1.038 nan 8.310 nan 0.000 0.488 247 E N 1.570 121.814 120.200 0.074 0.000 2.085 247 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 247 E C 1.656 178.292 176.600 0.060 0.000 0.994 247 E CA 1.484 57.953 56.400 0.115 0.000 0.801 247 E CB -1.316 28.518 29.700 0.222 0.000 0.743 247 E HN 0.689 nan 8.360 nan 0.000 0.453 248 F N 2.265 122.067 119.950 -0.247 0.000 2.102 248 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 248 F C 1.810 177.352 175.800 -0.430 0.000 1.105 248 F CA 2.215 59.755 58.000 -0.768 0.000 1.239 248 F CB -0.165 38.396 39.000 -0.732 0.000 0.991 248 F HN 0.142 nan 8.300 nan 0.000 0.474 249 D N 0.437 120.653 120.400 -0.306 0.000 2.104 249 D HA -0.191 4.448 4.640 -0.002 0.000 0.194 249 D C 1.892 178.024 176.300 -0.280 0.000 0.994 249 D CA 1.707 55.511 54.000 -0.326 0.000 0.830 249 D CB -0.602 40.119 40.800 -0.132 0.000 0.959 249 D HN 0.349 nan 8.370 nan 0.000 0.452 250 D N 0.199 120.495 120.400 -0.174 0.000 2.117 250 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 250 D C 1.984 178.210 176.300 -0.123 0.000 0.987 250 D CA 0.810 54.740 54.000 -0.117 0.000 0.829 250 D CB -0.019 40.745 40.800 -0.061 0.000 0.961 250 D HN -0.014 nan 8.370 nan 0.000 0.460 251 K N 0.669 120.982 120.400 -0.146 0.000 2.057 251 K HA -0.021 4.297 4.320 -0.002 0.000 0.206 251 K C 2.157 178.722 176.600 -0.059 0.000 1.050 251 K CA 0.372 56.606 56.287 -0.089 0.000 0.935 251 K CB -0.878 31.641 32.500 0.031 0.000 0.715 251 K HN 0.168 nan 8.250 nan 0.000 0.439 252 C N 0.005 119.118 119.300 -0.311 0.000 2.413 252 C HA -0.096 4.363 4.460 -0.002 0.000 0.276 252 C C 2.562 177.465 174.990 -0.146 0.000 1.248 252 C CA 1.477 60.317 59.018 -0.296 0.000 1.742 252 C CB -0.981 26.409 27.740 -0.583 0.000 2.017 252 C HN 0.506 nan 8.230 nan 0.000 0.481 253 T N 0.018 114.468 114.554 -0.174 0.000 2.821 253 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 253 T C 1.760 176.418 174.700 -0.070 0.000 1.046 253 T CA 1.530 63.541 62.100 -0.148 0.000 1.139 253 T CB -0.318 68.466 68.868 -0.140 0.000 0.871 253 T HN 0.691 nan 8.240 nan 0.000 0.454 254 E N -0.221 119.983 120.200 0.007 0.000 2.077 254 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 254 E C 1.951 178.639 176.600 0.146 0.000 0.989 254 E CA 1.030 57.481 56.400 0.085 0.000 0.800 254 E CB -0.186 29.594 29.700 0.134 0.000 0.746 254 E HN 0.657 nan 8.360 nan 0.000 0.452 255 Y N 1.336 121.719 120.300 0.138 0.000 2.133 255 Y HA -0.231 4.318 4.550 -0.002 0.000 0.287 255 Y C 2.665 178.489 175.900 -0.127 0.000 1.134 255 Y CA 2.582 60.673 58.100 -0.015 0.000 1.133 255 Y CB -0.625 37.783 38.460 -0.086 0.000 0.987 255 Y HN 0.179 nan 8.280 nan 0.000 0.502 256 T N -2.867 111.645 114.554 -0.069 0.000 2.833 256 T HA -0.159 4.190 4.350 -0.002 0.000 0.269 256 T C 2.046 176.593 174.700 -0.254 0.000 1.054 256 T CA 1.523 63.487 62.100 -0.227 0.000 1.135 256 T CB -0.820 67.719 68.868 -0.550 0.000 0.869 256 T HN 0.307 nan 8.240 nan 0.000 0.466 257 S N 1.866 117.444 115.700 -0.204 0.000 2.356 257 S HA 0.092 4.561 4.470 -0.002 0.000 0.223 257 S C 2.648 177.131 174.600 -0.196 0.000 1.032 257 S CA 1.036 59.143 58.200 -0.156 0.000 1.005 257 S CB -0.887 62.252 63.200 -0.103 0.000 0.867 257 S HN 0.788 nan 8.310 nan 0.000 0.449 258 A N 1.292 123.956 122.820 -0.260 0.000 1.933 258 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 258 A C 2.117 179.427 177.584 -0.456 0.000 1.175 258 A CA 1.401 53.240 52.037 -0.329 0.000 0.628 258 A CB -0.721 18.065 19.000 -0.357 0.000 0.814 258 A HN 0.417 nan 8.150 nan 0.000 0.444 259 L N 0.040 120.897 121.223 -0.610 0.000 1.989 259 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 259 L C 2.402 178.940 176.870 -0.553 0.000 1.071 259 L CA 2.206 56.657 54.840 -0.650 0.000 0.749 259 L CB -0.583 41.155 42.059 -0.536 0.000 0.890 259 L HN 0.162 nan 8.230 nan 0.000 0.431 260 V N 0.076 119.811 119.914 -0.299 0.000 2.343 260 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 260 V C 2.783 178.827 176.094 -0.083 0.000 1.051 260 V CA 1.572 63.794 62.300 -0.129 0.000 1.036 260 V CB -1.460 30.343 31.823 -0.033 0.000 0.654 260 V HN 0.611 nan 8.190 nan 0.000 0.451 261 A N 0.550 123.290 122.820 -0.133 0.000 1.930 261 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 261 A C 2.069 179.585 177.584 -0.114 0.000 1.175 261 A CA 2.120 54.101 52.037 -0.093 0.000 0.627 261 A CB -0.841 18.101 19.000 -0.098 0.000 0.815 261 A HN 0.608 nan 8.150 nan 0.000 0.443 262 N N -1.269 117.290 118.700 -0.236 0.000 2.166 262 N HA -0.190 4.549 4.740 -0.002 0.000 0.186 262 N C 1.385 176.830 175.510 -0.110 0.000 1.019 262 N CA 1.705 54.616 53.050 -0.231 0.000 0.856 262 N CB -0.458 37.805 38.487 -0.373 0.000 0.993 262 N HN 0.499 nan 8.380 nan 0.000 0.426 263 Y N 0.341 120.540 120.300 -0.167 0.000 2.274 263 Y HA -0.035 4.514 4.550 -0.002 0.000 0.290 263 Y C 1.791 177.671 175.900 -0.033 0.000 1.145 263 Y CA 1.106 59.014 58.100 -0.319 0.000 1.203 263 Y CB 0.004 38.214 38.460 -0.416 0.000 0.984 263 Y HN 0.122 nan 8.280 nan 0.000 0.533 264 K N -0.106 120.381 120.400 0.144 0.000 2.358 264 K HA 0.115 4.434 4.320 -0.002 0.000 0.197 264 K C 0.744 177.414 176.600 0.117 0.000 1.025 264 K CA 0.269 56.635 56.287 0.132 0.000 1.104 264 K CB 0.307 32.862 32.500 0.091 0.000 0.855 264 K HN 0.138 nan 8.250 nan 0.000 0.531 265 S N 0.551 116.317 115.700 0.111 0.000 2.603 265 S HA 0.422 4.891 4.470 -0.002 0.000 0.268 265 S C 0.483 175.152 174.600 0.114 0.000 1.317 265 S CA -0.977 57.270 58.200 0.078 0.000 1.012 265 S CB 1.005 64.219 63.200 0.023 0.000 0.926 265 S HN 0.287 nan 8.310 nan 0.000 0.539 266 R N 0.303 120.855 120.500 0.087 0.000 2.694 266 R HA 0.639 4.978 4.340 -0.002 0.000 0.268 266 R C 0.882 177.252 176.300 0.117 0.000 1.061 266 R CA 0.032 56.189 56.100 0.096 0.000 1.133 266 R CB -1.011 29.334 30.300 0.075 0.000 1.020 266 R HN 1.768 nan 8.270 nan 0.000 0.475 267 G N -0.617 108.263 108.800 0.134 0.000 2.450 267 G HA2 0.403 4.362 3.960 -0.002 0.000 0.273 267 G HA3 0.403 4.362 3.960 -0.002 0.000 0.273 267 G C -0.645 174.355 174.900 0.165 0.000 1.221 267 G CA -0.217 44.977 45.100 0.156 0.000 0.900 267 G HN 0.918 nan 8.290 nan 0.000 0.483 268 M N 1.467 121.167 119.600 0.167 0.000 2.246 268 M HA 0.338 4.817 4.480 -0.002 0.000 0.350 268 M C 0.241 176.677 176.300 0.227 0.000 1.406 268 M CA 0.082 55.484 55.300 0.170 0.000 1.089 268 M CB 0.225 32.850 32.600 0.043 0.000 1.782 268 M HN 0.350 nan 8.290 nan 0.000 0.457 269 K N 5.129 125.645 120.400 0.194 0.000 2.382 269 K HA 0.304 4.623 4.320 -0.002 0.000 0.275 269 K C -0.837 175.824 176.600 0.103 0.000 1.009 269 K CA 0.143 56.479 56.287 0.081 0.000 0.970 269 K CB 0.455 32.979 32.500 0.041 0.000 0.934 269 K HN 0.555 nan 8.250 nan 0.000 0.479 270 F N -1.355 118.526 119.950 -0.115 0.000 2.629 270 F HA 0.364 4.890 4.527 -0.002 0.000 0.316 270 F C -0.966 174.691 175.800 -0.238 0.000 1.081 270 F CA -1.316 56.457 58.000 -0.378 0.000 0.954 270 F CB 1.121 39.777 39.000 -0.574 0.000 1.337 270 F HN 0.279 nan 8.300 nan 0.000 0.474 271 Q N 3.118 122.882 119.800 -0.060 0.000 2.257 271 Q HA 0.408 4.747 4.340 -0.002 0.000 0.255 271 Q C -2.552 173.528 176.000 0.134 0.000 0.920 271 Q CA -2.085 53.691 55.803 -0.045 0.000 0.927 271 Q CB 1.686 30.401 28.738 -0.038 0.000 1.229 271 Q HN 0.373 nan 8.270 nan 0.000 0.433 272 P HA 0.241 nan 4.420 nan 0.000 0.272 272 P C 0.050 177.419 177.300 0.116 0.000 1.230 272 P CA 0.327 63.539 63.100 0.186 0.000 0.788 272 P CB 0.982 32.728 31.700 0.077 0.000 0.949 273 G N -0.057 108.811 108.800 0.113 0.000 2.334 273 G HA2 0.274 4.232 3.960 -0.002 0.000 0.315 273 G HA3 0.274 4.232 3.960 -0.002 0.000 0.315 273 G C -2.500 172.417 174.900 0.027 0.000 1.284 273 G CA -0.580 44.550 45.100 0.051 0.000 0.985 273 G HN 0.715 nan 8.290 nan 0.000 0.504 274 L N -0.121 121.103 121.223 0.001 0.000 2.505 274 L HA 0.947 5.286 4.340 -0.002 0.000 0.266 274 L C 0.267 177.117 176.870 -0.033 0.000 0.954 274 L CA 0.823 55.650 54.840 -0.022 0.000 0.852 274 L CB 1.287 43.331 42.059 -0.025 0.000 1.282 274 L HN 2.201 nan 8.230 nan 0.000 0.403 275 A N 4.242 127.032 122.820 -0.050 0.000 3.421 275 A HA 0.752 5.071 4.320 -0.002 0.000 0.174 275 A C -1.251 176.272 177.584 -0.102 0.000 0.804 275 A CA -0.486 51.511 52.037 -0.067 0.000 1.121 275 A CB 0.203 19.169 19.000 -0.057 0.000 1.911 275 A HN 0.545 nan 8.150 nan 0.000 0.759 276 L N 1.744 122.885 121.223 -0.137 0.000 2.334 276 L HA 0.450 4.789 4.340 -0.002 0.000 0.275 276 L C -2.310 174.412 176.870 -0.247 0.000 1.036 276 L CA -2.117 52.603 54.840 -0.199 0.000 0.807 276 L CB 1.760 43.675 42.059 -0.241 0.000 1.231 276 L HN 0.391 nan 8.230 nan 0.000 0.438 277 P HA 0.210 nan 4.420 nan 0.000 0.271 277 P C -1.078 176.015 177.300 -0.344 0.000 1.216 277 P CA -0.313 62.660 63.100 -0.212 0.000 0.776 277 P CB 1.070 32.765 31.700 -0.008 0.000 0.881 278 R N 1.671 121.953 120.500 -0.364 0.000 2.855 278 R HA 0.667 5.006 4.340 -0.002 0.000 0.266 278 R C -0.558 175.737 176.300 -0.009 0.000 1.034 278 R CA -0.581 55.322 56.100 -0.328 0.000 0.944 278 R CB 1.502 31.392 30.300 -0.683 0.000 1.219 278 R HN 0.773 nan 8.270 nan 0.000 0.474 279 C N -1.446 118.001 119.300 0.245 0.000 2.888 279 C HA 0.846 5.305 4.460 -0.002 0.000 0.308 279 C C -0.847 174.315 174.990 0.287 0.000 1.213 279 C CA -0.689 58.497 59.018 0.280 0.000 1.461 279 C CB 1.466 29.288 27.740 0.137 0.000 1.934 279 C HN 0.439 nan 8.230 nan 0.000 0.474 280 V N 3.483 123.555 119.914 0.262 0.000 2.487 280 V HA 0.579 4.698 4.120 -0.002 0.000 0.298 280 V C -0.255 175.926 176.094 0.145 0.000 1.028 280 V CA -0.247 62.168 62.300 0.192 0.000 0.860 280 V CB 1.566 33.487 31.823 0.164 0.000 0.991 280 V HN 0.868 nan 8.190 nan 0.000 0.427 281 I N 4.303 124.946 120.570 0.122 0.000 2.474 281 I HA 0.488 4.657 4.170 -0.002 0.000 0.294 281 I C -0.713 175.481 176.117 0.129 0.000 1.005 281 I CA -0.567 60.800 61.300 0.111 0.000 1.113 281 I CB 1.823 39.864 38.000 0.070 0.000 1.289 281 I HN 0.623 nan 8.210 nan 0.000 0.436 282 H N 5.348 124.452 119.070 0.057 0.000 2.800 282 H HA 0.320 4.875 4.556 -0.002 0.000 0.322 282 H C -1.467 173.893 175.328 0.055 0.000 0.979 282 H CA -0.601 55.475 56.048 0.047 0.000 1.277 282 H CB 1.433 31.215 29.762 0.034 0.000 1.484 282 H HN 0.280 nan 8.280 nan 0.000 0.512 283 K N 6.168 126.447 120.400 -0.201 0.000 2.262 283 K HA 0.308 4.627 4.320 -0.002 0.000 0.282 283 K C 0.422 176.968 176.600 -0.089 0.000 1.066 283 K CA -0.592 55.658 56.287 -0.061 0.000 0.901 283 K CB 0.533 33.006 32.500 -0.046 0.000 1.089 283 K HN 0.484 nan 8.250 nan 0.000 0.476 284 L N 2.546 123.843 121.223 0.123 0.000 2.397 284 L HA 0.217 4.556 4.340 -0.002 0.000 0.271 284 L C 1.260 178.177 176.870 0.078 0.000 1.148 284 L CA -0.244 54.690 54.840 0.156 0.000 0.825 284 L CB 0.969 43.133 42.059 0.176 0.000 1.117 284 L HN 0.798 nan 8.230 nan 0.000 0.456 285 S N 1.710 117.448 115.700 0.064 0.000 2.589 285 S HA 0.177 4.646 4.470 -0.002 0.000 0.265 285 S C 1.162 175.790 174.600 0.046 0.000 1.342 285 S CA -0.178 58.047 58.200 0.041 0.000 1.005 285 S CB 1.330 64.549 63.200 0.033 0.000 0.909 285 S HN 0.712 nan 8.310 nan 0.000 0.555 286 A N 1.207 124.046 122.820 0.032 0.000 1.940 286 A HA -0.131 4.187 4.320 -0.002 0.000 0.219 286 A C 1.820 179.422 177.584 0.029 0.000 1.176 286 A CA 1.817 53.870 52.037 0.026 0.000 0.631 286 A CB -1.051 17.951 19.000 0.004 0.000 0.814 286 A HN 0.888 nan 8.150 nan 0.000 0.446 287 D N -0.390 120.026 120.400 0.026 0.000 2.117 287 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 287 D C 1.950 178.272 176.300 0.037 0.000 0.987 287 D CA 1.496 55.511 54.000 0.026 0.000 0.829 287 D CB -0.374 40.438 40.800 0.021 0.000 0.961 287 D HN 0.659 nan 8.370 nan 0.000 0.460 288 E N 0.345 120.573 120.200 0.047 0.000 2.077 288 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 288 E C 2.205 178.845 176.600 0.066 0.000 0.989 288 E CA 0.967 57.402 56.400 0.059 0.000 0.800 288 E CB 0.077 29.822 29.700 0.074 0.000 0.746 288 E HN 0.062 nan 8.360 nan 0.000 0.452 289 S N 0.756 116.496 115.700 0.067 0.000 2.368 289 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 289 S C 2.030 176.668 174.600 0.063 0.000 1.030 289 S CA 0.779 59.022 58.200 0.071 0.000 0.999 289 S CB -0.144 63.100 63.200 0.072 0.000 0.844 289 S HN 0.195 nan 8.310 nan 0.000 0.459 290 I N 1.657 122.256 120.570 0.049 0.000 2.315 290 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 290 I C 1.978 178.124 176.117 0.048 0.000 1.117 290 I CA 1.094 62.419 61.300 0.042 0.000 1.404 290 I CB -0.318 37.700 38.000 0.028 0.000 1.071 290 I HN 0.156 nan 8.210 nan 0.000 0.419 291 D N 0.861 121.291 120.400 0.049 0.000 2.117 291 D HA -0.112 4.527 4.640 -0.002 0.000 0.198 291 D C 2.250 178.594 176.300 0.075 0.000 0.982 291 D CA 1.291 55.321 54.000 0.051 0.000 0.828 291 D CB -0.106 40.721 40.800 0.045 0.000 0.967 291 D HN 0.310 nan 8.370 nan 0.000 0.464 292 I N 0.268 120.893 120.570 0.092 0.000 2.179 292 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 292 I C 2.407 178.609 176.117 0.142 0.000 1.088 292 I CA 0.569 61.949 61.300 0.133 0.000 1.357 292 I CB -0.119 37.950 38.000 0.115 0.000 1.051 292 I HN -0.118 nan 8.210 nan 0.000 0.409 293 V N 1.004 120.980 119.914 0.104 0.000 2.343 293 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 293 V C 2.528 178.681 176.094 0.098 0.000 1.051 293 V CA 1.947 64.306 62.300 0.098 0.000 1.036 293 V CB -0.680 31.186 31.823 0.073 0.000 0.654 293 V HN 0.421 nan 8.190 nan 0.000 0.451 294 K N 0.244 120.690 120.400 0.077 0.000 2.057 294 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 294 K C 2.170 178.806 176.600 0.060 0.000 1.049 294 K CA 1.588 57.909 56.287 0.058 0.000 0.931 294 K CB -0.306 32.216 32.500 0.037 0.000 0.714 294 K HN 0.431 nan 8.250 nan 0.000 0.440 295 A N 0.601 123.467 122.820 0.077 0.000 1.930 295 A HA -0.086 4.232 4.320 -0.002 0.000 0.217 295 A C 2.209 179.868 177.584 0.125 0.000 1.175 295 A CA 1.459 53.519 52.037 0.037 0.000 0.627 295 A CB -0.538 18.482 19.000 0.033 0.000 0.815 295 A HN 0.172 nan 8.150 nan 0.000 0.443 296 V N 0.350 120.430 119.914 0.277 0.000 2.295 296 V HA -0.298 3.820 4.120 -0.002 0.000 0.246 296 V C 2.552 178.755 176.094 0.183 0.000 1.049 296 V CA 2.469 64.957 62.300 0.314 0.000 1.024 296 V CB -0.682 31.291 31.823 0.250 0.000 0.648 296 V HN 0.718 nan 8.190 nan 0.000 0.447 297 K N -0.412 120.070 120.400 0.137 0.000 2.057 297 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 297 K C 2.157 178.797 176.600 0.067 0.000 1.049 297 K CA 2.068 58.420 56.287 0.108 0.000 0.931 297 K CB -0.270 32.280 32.500 0.082 0.000 0.714 297 K HN 0.505 nan 8.250 nan 0.000 0.440 298 T N 0.458 115.032 114.554 0.033 0.000 2.770 298 T HA -0.010 4.338 4.350 -0.002 0.000 0.263 298 T C 1.820 176.498 174.700 -0.038 0.000 1.039 298 T CA 1.025 63.120 62.100 -0.007 0.000 1.142 298 T CB -0.066 68.783 68.868 -0.031 0.000 0.868 298 T HN 0.286 nan 8.240 nan 0.000 0.435 299 R N 0.165 120.622 120.500 -0.071 0.000 2.119 299 R HA 0.213 4.552 4.340 -0.002 0.000 0.222 299 R C 1.975 178.216 176.300 -0.098 0.000 1.088 299 R CA 0.873 56.894 56.100 -0.132 0.000 0.984 299 R CB -0.070 30.045 30.300 -0.308 0.000 0.884 299 R HN 0.337 nan 8.270 nan 0.000 0.447 300 L N -1.789 119.389 121.223 -0.076 0.000 2.624 300 L HA 0.309 4.648 4.340 -0.002 0.000 0.222 300 L C 0.946 177.809 176.870 -0.012 0.000 1.046 300 L CA 0.276 54.960 54.840 -0.259 0.000 0.872 300 L CB 0.485 42.174 42.059 -0.617 0.000 1.190 300 L HN 0.360 nan 8.230 nan 0.000 0.487 301 G N 0.390 109.268 108.800 0.129 0.000 2.627 301 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.214 301 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.214 301 G C -2.767 172.305 174.900 0.286 0.000 1.331 301 G CA -1.002 44.212 45.100 0.190 0.000 0.891 301 G HN -0.023 nan 8.290 nan 0.000 0.539 302 P HA 0.380 nan 4.420 nan 0.000 0.266 302 P C 1.087 178.468 177.300 0.135 0.000 1.195 302 P CA 2.163 65.350 63.100 0.145 0.000 0.768 302 P CB 0.667 32.419 31.700 0.087 0.000 0.838 303 G N 0.870 109.713 108.800 0.073 0.000 2.225 303 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.254 303 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.254 303 G C -0.067 174.793 174.900 -0.068 0.000 0.988 303 G CA -0.448 44.627 45.100 -0.041 0.000 0.625 303 G HN 0.407 nan 8.290 nan 0.000 0.527 304 F N 1.936 121.996 119.950 0.182 0.000 2.397 304 F HA 0.668 5.194 4.527 -0.003 0.000 0.331 304 F C 0.987 176.939 175.800 0.254 0.000 1.090 304 F CA 0.421 58.608 58.000 0.312 0.000 1.065 304 F CB 2.043 41.156 39.000 0.187 0.000 1.184 304 F HN 0.271 nan 8.300 nan 0.000 0.499 305 T N -0.324 114.514 114.554 0.473 0.000 2.865 305 T HA 0.362 4.710 4.350 -0.002 0.000 0.294 305 T C 0.659 175.414 174.700 0.090 0.000 1.119 305 T CA -0.738 61.435 62.100 0.122 0.000 1.007 305 T CB 1.182 69.977 68.868 -0.121 0.000 1.225 305 T HN 0.645 nan 8.240 nan 0.000 0.515 306 I N 0.881 121.482 120.570 0.052 0.000 2.423 306 I HA -0.157 4.011 4.170 -0.002 0.000 0.254 306 I C 2.187 178.301 176.117 -0.004 0.000 1.151 306 I CA 1.374 62.692 61.300 0.031 0.000 1.421 306 I CB -0.176 37.856 38.000 0.054 0.000 1.079 306 I HN 0.756 nan 8.210 nan 0.000 0.431 307 S N -0.149 115.543 115.700 -0.014 0.000 2.368 307 S HA -0.224 4.245 4.470 -0.002 0.000 0.225 307 S C 1.650 176.190 174.600 -0.101 0.000 1.030 307 S CA 1.491 59.713 58.200 0.036 0.000 0.999 307 S CB -0.506 62.744 63.200 0.085 0.000 0.844 307 S HN 0.645 nan 8.310 nan 0.000 0.459 308 H N 0.384 119.471 119.070 0.028 0.000 2.319 308 H HA -0.053 4.502 4.556 -0.002 0.000 0.299 308 H C 2.184 177.441 175.328 -0.119 0.000 1.092 308 H CA 1.395 57.459 56.048 0.027 0.000 1.302 308 H CB -0.203 29.662 29.762 0.171 0.000 1.373 308 H HN 0.168 nan 8.280 nan 0.000 0.497 309 L N 0.540 121.742 121.223 -0.036 0.000 2.046 309 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 309 L C 2.099 178.807 176.870 -0.271 0.000 1.077 309 L CA 1.763 56.456 54.840 -0.246 0.000 0.747 309 L CB -0.643 41.227 42.059 -0.315 0.000 0.896 309 L HN 0.196 nan 8.230 nan 0.000 0.432 310 T N -1.108 113.278 114.554 -0.281 0.000 2.708 310 T HA -0.258 4.091 4.350 -0.002 0.000 0.266 310 T C 1.752 176.130 174.700 -0.538 0.000 1.037 310 T CA 1.612 63.485 62.100 -0.378 0.000 1.146 310 T CB -0.254 68.383 68.868 -0.385 0.000 0.865 310 T HN 0.381 nan 8.240 nan 0.000 0.435 311 Q N 1.465 120.847 119.800 -0.698 0.000 2.124 311 Q HA 0.002 4.341 4.340 -0.002 0.000 0.202 311 Q C 2.272 178.096 176.000 -0.294 0.000 0.977 311 Q CA 1.837 57.342 55.803 -0.496 0.000 0.850 311 Q CB -0.723 27.859 28.738 -0.259 0.000 0.901 311 Q HN 0.504 nan 8.270 nan 0.000 0.429 312 A N 0.344 123.010 122.820 -0.257 0.000 1.883 312 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 312 A C 2.319 179.716 177.584 -0.312 0.000 1.186 312 A CA 2.049 53.927 52.037 -0.266 0.000 0.624 312 A CB -1.279 17.566 19.000 -0.259 0.000 0.822 312 A HN 0.558 nan 8.150 nan 0.000 0.444 313 A N -0.327 122.327 122.820 -0.277 0.000 1.930 313 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 313 A C 2.101 179.578 177.584 -0.178 0.000 1.175 313 A CA 1.370 53.284 52.037 -0.206 0.000 0.627 313 A CB -0.594 18.354 19.000 -0.086 0.000 0.815 313 A HN 0.499 nan 8.150 nan 0.000 0.443 314 I N -0.507 119.944 120.570 -0.198 0.000 2.163 314 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 314 I C 2.364 178.411 176.117 -0.118 0.000 1.085 314 I CA 1.361 62.587 61.300 -0.124 0.000 1.347 314 I CB -0.300 37.671 38.000 -0.049 0.000 1.044 314 I HN 0.170 nan 8.210 nan 0.000 0.408 315 V N 0.383 120.113 119.914 -0.307 0.000 2.307 315 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 315 V C 2.345 178.269 176.094 -0.283 0.000 1.045 315 V CA 1.512 63.547 62.300 -0.441 0.000 1.024 315 V CB -0.455 30.956 31.823 -0.686 0.000 0.651 315 V HN 0.273 nan 8.190 nan 0.000 0.449 316 L N 0.442 121.446 121.223 -0.365 0.000 2.083 316 L HA -0.114 4.224 4.340 -0.002 0.000 0.209 316 L C 2.574 179.315 176.870 -0.216 0.000 1.083 316 L CA 2.235 56.775 54.840 -0.500 0.000 0.752 316 L CB -1.167 40.210 42.059 -1.137 0.000 0.899 316 L HN 0.297 nan 8.230 nan 0.000 0.433 317 A N -1.061 121.762 122.820 0.005 0.000 1.930 317 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 317 A C 2.249 180.054 177.584 0.369 0.000 1.175 317 A CA 1.644 53.840 52.037 0.265 0.000 0.627 317 A CB -0.734 18.219 19.000 -0.078 0.000 0.815 317 A HN 0.347 nan 8.150 nan 0.000 0.443 318 L N -0.208 121.212 121.223 0.327 0.000 2.027 318 L HA -0.071 4.268 4.340 -0.002 0.000 0.206 318 L C 2.260 179.269 176.870 0.232 0.000 1.074 318 L CA 1.664 56.699 54.840 0.324 0.000 0.745 318 L CB -0.463 41.716 42.059 0.201 0.000 0.898 318 L HN 0.387 nan 8.230 nan 0.000 0.433 319 L N -0.473 120.816 121.223 0.111 0.000 2.083 319 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 319 L C 2.256 179.188 176.870 0.104 0.000 1.083 319 L CA 1.701 56.585 54.840 0.073 0.000 0.752 319 L CB -0.762 41.288 42.059 -0.015 0.000 0.899 319 L HN 0.389 nan 8.230 nan 0.000 0.433 320 D N -0.931 119.553 120.400 0.141 0.000 2.178 320 D HA -0.244 4.395 4.640 -0.002 0.000 0.202 320 D C 2.103 178.522 176.300 0.198 0.000 0.974 320 D CA 1.008 55.108 54.000 0.166 0.000 0.841 320 D CB 0.157 41.092 40.800 0.225 0.000 0.953 320 D HN 0.370 nan 8.370 nan 0.000 0.478 321 H N -0.625 118.545 119.070 0.167 0.000 2.363 321 H HA 0.142 4.697 4.556 -0.002 0.000 0.301 321 H C 0.406 175.798 175.328 0.106 0.000 1.074 321 H CA 0.807 56.950 56.048 0.158 0.000 1.354 321 H CB -0.046 29.837 29.762 0.202 0.000 1.397 321 H HN 0.076 nan 8.280 nan 0.000 0.516 322 L N 0.426 121.724 121.223 0.125 0.000 2.466 322 L HA 0.523 4.862 4.340 -0.002 0.000 0.257 322 L C 0.491 177.364 176.870 0.005 0.000 1.189 322 L CA 0.465 55.333 54.840 0.047 0.000 0.813 322 L CB 0.930 43.061 42.059 0.121 0.000 1.118 322 L HN 0.530 nan 8.230 nan 0.000 0.471 328 S N 0.793 116.515 115.700 0.038 0.000 2.593 328 S HA 0.421 4.890 4.470 -0.002 0.000 0.269 328 S C 1.495 176.112 174.600 0.029 0.000 1.334 328 S CA 1.295 59.512 58.200 0.030 0.000 1.015 328 S CB 0.802 64.018 63.200 0.027 0.000 0.912 328 S HN 1.564 nan 8.310 nan 0.000 0.541 329 D N 1.883 122.297 120.400 0.023 0.000 2.117 329 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 329 D C 0.942 177.256 176.300 0.022 0.000 0.987 329 D CA 1.513 55.525 54.000 0.021 0.000 0.829 329 D CB -0.582 nan 40.800 nan 0.000 0.961 329 D HN 0.757 nan 8.370 nan 0.000 0.460 330 D N 0.505 120.918 120.400 0.022 0.000 2.395 330 D HA 0.099 4.738 4.640 -0.002 0.000 0.226 330 D C 0.064 176.380 176.300 0.027 0.000 1.146 330 D CA -0.094 53.919 54.000 0.022 0.000 0.830 330 D CB 0.011 40.821 40.800 0.017 0.000 0.958 330 D HN 0.454 nan 8.370 nan 0.000 0.501 331 E N 0.565 120.785 120.200 0.034 0.000 2.442 331 E HA 0.090 4.438 4.350 -0.002 0.000 0.262 331 E C -0.008 176.624 176.600 0.054 0.000 1.004 331 E CA 0.257 56.683 56.400 0.044 0.000 0.928 331 E CB 1.839 31.574 29.700 0.058 0.000 0.937 331 E HN -0.093 nan 8.360 nan 0.000 0.446 332 V N 4.127 124.071 119.914 0.050 0.000 2.487 332 V HA 0.190 4.309 4.120 -0.002 0.000 0.298 332 V C -0.239 175.903 176.094 0.080 0.000 1.028 332 V CA -0.883 61.455 62.300 0.063 0.000 0.860 332 V CB 1.168 33.008 31.823 0.028 0.000 0.991 332 V HN 0.517 nan 8.190 nan 0.000 0.427 333 F N 6.307 126.257 119.950 -0.001 0.000 2.502 333 F HA 0.557 5.082 4.527 -0.002 0.000 0.371 333 F C -0.142 175.647 175.800 -0.017 0.000 1.083 333 F CA 0.010 58.008 58.000 -0.003 0.000 1.174 333 F CB 0.130 39.130 39.000 0.000 0.000 1.096 333 F HN 0.338 nan 8.300 nan 0.000 0.545 334 I N 5.386 125.592 120.570 -0.606 0.000 2.466 334 I HA 0.282 4.450 4.170 -0.002 0.000 0.289 334 I C -0.641 175.070 176.117 -0.676 0.000 1.026 334 I CA -0.640 60.384 61.300 -0.459 0.000 1.078 334 I CB 1.969 39.808 38.000 -0.268 0.000 1.249 334 I HN 0.486 nan 8.210 nan 0.000 0.429 335 S N 7.459 122.862 115.700 -0.495 0.000 2.779 335 S HA 0.535 5.004 4.470 -0.002 0.000 0.293 335 S C -2.790 171.653 174.600 -0.262 0.000 1.150 335 S CA -1.320 56.649 58.200 -0.385 0.000 1.057 335 S CB 1.440 64.503 63.200 -0.228 0.000 1.021 335 S HN 0.204 nan 8.310 nan 0.000 0.485 336 P HA 0.242 nan 4.420 nan 0.000 0.280 336 P C -0.218 177.048 177.300 -0.056 0.000 1.300 336 P CA -0.101 62.864 63.100 -0.227 0.000 0.785 336 P CB 0.584 32.056 31.700 -0.381 0.000 0.874 337 T N -0.026 114.524 114.554 -0.007 0.000 2.937 337 T HA 0.701 5.050 4.350 -0.002 0.000 0.283 337 T C 0.119 174.889 174.700 0.117 0.000 1.012 337 T CA -0.741 61.414 62.100 0.092 0.000 0.997 337 T CB 0.924 69.913 68.868 0.202 0.000 1.136 337 T HN 0.275 nan 8.240 nan 0.000 0.551 338 S N -0.255 115.522 115.700 0.127 0.000 2.578 338 S HA 0.808 5.277 4.470 -0.002 0.000 0.301 338 S C -0.237 174.428 174.600 0.108 0.000 1.091 338 S CA -0.595 57.674 58.200 0.116 0.000 1.032 338 S CB 1.173 64.432 63.200 0.098 0.000 1.064 338 S HN 1.645 nan 8.310 nan 0.000 0.508 339 V N -1.388 118.580 119.914 0.089 0.000 3.007 339 V HA 0.639 4.758 4.120 -0.002 0.000 0.311 339 V C -0.963 175.181 176.094 0.083 0.000 1.120 339 V CA -1.061 61.293 62.300 0.089 0.000 0.980 339 V CB 1.648 33.549 31.823 0.131 0.000 1.033 339 V HN 0.936 nan 8.190 nan 0.000 0.429 340 D N 2.423 122.882 120.400 0.098 0.000 2.417 340 D HA 0.367 5.006 4.640 -0.002 0.000 0.250 340 D C 1.108 177.527 176.300 0.199 0.000 1.166 340 D CA 1.015 55.082 54.000 0.111 0.000 0.881 340 D CB 1.540 42.398 40.800 0.096 0.000 1.164 340 D HN 0.967 nan 8.370 nan 0.000 0.467 341 G N 3.526 112.418 108.800 0.153 0.000 3.088 341 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.217 341 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.217 341 G C 1.381 176.479 174.900 0.330 0.000 1.159 341 G CA -0.253 44.989 45.100 0.237 0.000 0.760 341 G HN 0.472 nan 8.290 nan 0.000 0.550 342 R N 0.133 120.738 120.500 0.176 0.000 2.120 342 R HA -0.005 4.334 4.340 -0.002 0.000 0.234 342 R C 2.436 178.778 176.300 0.070 0.000 1.123 342 R CA 0.786 56.926 56.100 0.067 0.000 0.975 342 R CB -0.112 30.218 30.300 0.050 0.000 0.866 342 R HN 0.215 nan 8.270 nan 0.000 0.446 343 R N -0.656 119.880 120.500 0.061 0.000 2.241 343 R HA -0.109 4.229 4.340 -0.002 0.000 0.224 343 R C 1.246 177.386 176.300 -0.267 0.000 1.101 343 R CA 0.814 56.799 56.100 -0.190 0.000 0.995 343 R CB 0.033 30.066 30.300 -0.446 0.000 0.870 343 R HN 0.382 nan 8.270 nan 0.000 0.463 344 W N 0.768 122.044 121.300 -0.042 0.000 3.256 344 W HA 0.172 4.831 4.660 -0.002 0.000 0.269 344 W C 0.055 176.539 176.519 -0.059 0.000 1.310 344 W CA -0.071 57.250 57.345 -0.040 0.000 1.673 344 W CB 0.098 29.541 29.460 -0.028 0.000 1.115 344 W HN 0.005 nan 8.180 nan 0.000 0.686 345 L N 0.699 121.973 121.223 0.086 0.000 2.399 345 L HA 0.352 4.691 4.340 -0.002 0.000 0.265 345 L C 1.103 177.979 176.870 0.011 0.000 1.089 345 L CA -0.857 53.989 54.840 0.011 0.000 0.802 345 L CB 0.543 42.554 42.059 -0.080 0.000 1.180 345 L HN -0.326 nan 8.230 nan 0.000 0.454 346 R N 0.328 120.841 120.500 0.022 0.000 2.623 346 R HA -0.072 4.267 4.340 -0.002 0.000 0.271 346 R C 1.206 177.523 176.300 0.029 0.000 1.043 346 R CA 0.082 56.197 56.100 0.025 0.000 1.083 346 R CB 0.719 31.042 30.300 0.037 0.000 0.974 346 R HN 0.638 nan 8.270 nan 0.000 0.436 347 E N 2.239 122.449 120.200 0.017 0.000 2.147 347 E HA -0.262 4.087 4.350 -0.002 0.000 0.199 347 E C 1.540 178.166 176.600 0.045 0.000 1.005 347 E CA 2.235 58.647 56.400 0.020 0.000 0.810 347 E CB -0.407 29.298 29.700 0.008 0.000 0.736 347 E HN 0.840 nan 8.360 nan 0.000 0.460 348 D N -1.373 119.060 120.400 0.054 0.000 2.349 348 D HA 0.274 4.913 4.640 -0.002 0.000 0.224 348 D C 1.694 178.056 176.300 0.103 0.000 1.029 348 D CA 0.774 54.816 54.000 0.070 0.000 0.879 348 D CB -0.276 40.560 40.800 0.060 0.000 0.906 348 D HN 0.565 nan 8.370 nan 0.000 0.528 349 I N -0.824 119.816 120.570 0.116 0.000 3.300 349 I HA 0.166 4.334 4.170 -0.002 0.000 0.279 349 I C 3.019 179.254 176.117 0.196 0.000 1.172 349 I CA 0.720 62.127 61.300 0.180 0.000 1.431 349 I CB 0.286 38.397 38.000 0.185 0.000 1.240 349 I HN 0.176 nan 8.210 nan 0.000 0.453 350 A N 1.104 123.993 122.820 0.114 0.000 1.986 350 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 350 A C 2.304 179.960 177.584 0.119 0.000 1.171 350 A CA 2.398 54.485 52.037 0.083 0.000 0.640 350 A CB -0.683 18.336 19.000 0.032 0.000 0.811 350 A HN 0.525 nan 8.150 nan 0.000 0.451 351 S N -1.951 113.826 115.700 0.127 0.000 2.556 351 S HA 0.125 4.594 4.470 -0.002 0.000 0.216 351 S C 0.594 175.290 174.600 0.160 0.000 0.970 351 S CA 0.459 58.734 58.200 0.124 0.000 0.912 351 S CB -0.193 63.066 63.200 0.099 0.000 0.790 351 S HN 0.450 nan 8.310 nan 0.000 0.504 352 N N 0.342 119.176 118.700 0.223 0.000 2.571 352 N HA 0.344 5.083 4.740 -0.002 0.000 0.298 352 N C -1.692 174.055 175.510 0.396 0.000 1.671 352 N CA -0.618 52.617 53.050 0.309 0.000 0.900 352 N CB 0.144 38.818 38.487 0.311 0.000 1.365 352 N HN 0.375 nan 8.380 nan 0.000 0.493 353 F N 0.634 120.659 119.950 0.126 0.000 2.427 353 F HA 0.342 4.867 4.527 -0.002 0.000 0.348 353 F C -0.274 175.557 175.800 0.053 0.000 1.125 353 F CA -0.588 57.503 58.000 0.152 0.000 0.989 353 F CB 0.837 39.892 39.000 0.092 0.000 1.165 353 F HN 0.067 nan 8.300 nan 0.000 0.442 354 Y N 3.583 123.735 120.300 -0.246 0.000 2.524 354 Y HA 0.444 4.993 4.550 -0.003 0.000 0.270 354 Y C 1.368 177.239 175.900 -0.049 0.000 1.094 354 Y CA 0.433 58.497 58.100 -0.060 0.000 1.276 354 Y CB -0.331 38.101 38.460 -0.047 0.000 1.130 354 Y HN 0.570 nan 8.280 nan 0.000 0.536 355 A N 0.519 123.218 122.820 -0.201 0.000 2.327 355 A HA 0.275 4.594 4.320 -0.002 0.000 0.255 355 A C 0.340 178.068 177.584 0.239 0.000 1.099 355 A CA -0.578 51.418 52.037 -0.069 0.000 0.801 355 A CB -0.133 18.761 19.000 -0.176 0.000 1.062 355 A HN 0.281 nan 8.150 nan 0.000 0.496 356 M N 0.236 119.960 119.600 0.207 0.000 2.261 356 M HA 0.174 4.653 4.480 -0.002 0.000 0.350 356 M C -0.363 176.105 176.300 0.280 0.000 1.343 356 M CA 0.858 56.286 55.300 0.213 0.000 1.003 356 M CB -0.092 32.569 32.600 0.101 0.000 1.848 356 M HN 0.626 nan 8.290 nan 0.000 0.456 357 C N 7.151 126.567 119.300 0.194 0.000 3.362 357 C HA 0.494 4.953 4.460 -0.002 0.000 0.276 357 C C -1.282 173.733 174.990 0.041 0.000 1.102 357 C CA -0.494 58.563 59.018 0.064 0.000 1.361 357 C CB -0.118 27.577 27.740 -0.075 0.000 1.822 357 C HN 0.836 nan 8.230 nan 0.000 0.538 358 Q N 1.856 121.678 119.800 0.037 0.000 2.394 358 Q HA 0.660 4.999 4.340 -0.002 0.000 0.273 358 Q C -0.192 175.824 176.000 0.027 0.000 1.089 358 Q CA -0.143 55.691 55.803 0.051 0.000 0.812 358 Q CB 2.558 31.337 28.738 0.070 0.000 1.353 358 Q HN 0.698 nan 8.270 nan 0.000 0.438 359 T N -0.812 113.733 114.554 -0.016 0.000 2.591 359 T HA 0.879 5.228 4.350 -0.002 0.000 0.274 359 T C -1.660 172.962 174.700 -0.130 0.000 0.945 359 T CA -0.069 61.935 62.100 -0.161 0.000 1.087 359 T CB 1.653 70.307 68.868 -0.357 0.000 1.416 359 T HN 0.644 nan 8.240 nan 0.000 0.514 360 A N -0.017 122.615 122.820 -0.314 0.000 2.498 360 A HA 0.965 5.283 4.320 -0.002 0.000 0.298 360 A C -0.803 176.581 177.584 -0.333 0.000 1.075 360 A CA -0.171 51.646 52.037 -0.366 0.000 0.714 360 A CB 1.400 19.822 19.000 -0.964 0.000 1.299 360 A HN 1.431 nan 8.150 nan 0.000 0.407 361 A N 0.147 122.757 122.820 -0.350 0.000 2.593 361 A HA 0.779 5.098 4.320 -0.002 0.000 0.290 361 A C -1.533 175.508 177.584 -0.905 0.000 1.126 361 A CA -0.496 51.077 52.037 -0.774 0.000 0.695 361 A CB 1.343 20.257 19.000 -0.144 0.000 1.290 361 A HN 1.488 nan 8.150 nan 0.000 0.414 362 V N 1.185 120.288 119.914 -1.350 0.000 2.407 362 V HA 0.385 4.504 4.120 -0.002 0.000 0.291 362 V C -0.277 175.606 176.094 -0.352 0.000 1.018 362 V CA -0.591 61.336 62.300 -0.622 0.000 0.842 362 V CB 1.282 32.868 31.823 -0.395 0.000 0.996 362 V HN 0.671 nan 8.190 nan 0.000 0.426 363 V N 6.465 126.188 119.914 -0.319 0.000 2.555 363 V HA 0.426 4.545 4.120 -0.002 0.000 0.286 363 V C 0.354 176.422 176.094 -0.044 0.000 1.044 363 V CA -0.193 61.989 62.300 -0.197 0.000 1.026 363 V CB 0.974 32.745 31.823 -0.087 0.000 0.981 363 V HN 0.813 nan 8.190 nan 0.000 0.480 364 R N 5.095 125.616 120.500 0.034 0.000 2.532 364 R HA 0.690 5.028 4.340 -0.002 0.000 0.297 364 R C -1.412 174.959 176.300 0.120 0.000 0.984 364 R CA -0.603 55.541 56.100 0.074 0.000 0.884 364 R CB 2.195 32.529 30.300 0.058 0.000 1.182 364 R HN 0.598 nan 8.270 nan 0.000 0.442 365 I N 2.439 123.115 120.570 0.176 0.000 2.468 365 I HA 0.262 4.431 4.170 -0.002 0.000 0.285 365 I C -0.086 176.097 176.117 0.109 0.000 1.039 365 I CA -0.540 60.838 61.300 0.130 0.000 1.074 365 I CB 2.013 40.079 38.000 0.109 0.000 1.228 365 I HN 0.472 nan 8.210 nan 0.000 0.436 366 E N 4.021 124.261 120.200 0.066 0.000 2.302 366 E HA 0.441 4.790 4.350 -0.002 0.000 0.255 366 E C -0.415 176.206 176.600 0.035 0.000 1.099 366 E CA -0.865 55.566 56.400 0.051 0.000 0.929 366 E CB 0.545 30.267 29.700 0.038 0.000 1.203 366 E HN 0.574 nan 8.360 nan 0.000 0.459 367 N N -0.041 118.676 118.700 0.028 0.000 2.756 367 N HA -0.203 4.536 4.740 -0.002 0.000 0.248 367 N C 0.297 175.813 175.510 0.009 0.000 1.062 367 N CA 0.023 53.082 53.050 0.016 0.000 0.696 367 N CB -1.459 37.035 38.487 0.010 0.000 0.946 367 N HN 0.394 nan 8.380 nan 0.000 0.548 368 L N -0.802 120.432 121.223 0.018 0.000 2.131 368 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 368 L C 2.545 179.410 176.870 -0.008 0.000 1.092 368 L CA 1.222 56.066 54.840 0.006 0.000 0.759 368 L CB -0.326 41.752 42.059 0.031 0.000 0.903 368 L HN 0.250 nan 8.230 nan 0.000 0.435 369 K N 0.915 121.316 120.400 0.002 0.000 2.097 369 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 369 K C 2.252 178.845 176.600 -0.012 0.000 1.049 369 K CA 1.846 58.131 56.287 -0.002 0.000 0.933 369 K CB -0.412 32.091 32.500 0.005 0.000 0.717 369 K HN 0.336 nan 8.250 nan 0.000 0.442 370 S N 0.141 115.833 115.700 -0.012 0.000 2.474 370 S HA -0.098 4.371 4.470 -0.002 0.000 0.235 370 S C 1.691 176.272 174.600 -0.032 0.000 0.997 370 S CA 0.912 59.102 58.200 -0.016 0.000 0.949 370 S CB -0.717 62.477 63.200 -0.011 0.000 0.766 370 S HN 0.508 nan 8.310 nan 0.000 0.517 371 I N -1.669 118.872 120.570 -0.048 0.000 4.025 371 I HA 0.347 4.515 4.170 -0.002 0.000 0.336 371 I C -0.476 175.573 176.117 -0.113 0.000 1.390 371 I CA -0.443 60.806 61.300 -0.084 0.000 1.099 371 I CB 0.052 37.990 38.000 -0.103 0.000 1.049 371 I HN -0.117 nan 8.210 nan 0.000 0.394 372 T N 4.496 119.005 114.554 -0.075 0.000 2.743 372 T HA 0.401 4.750 4.350 -0.002 0.000 0.290 372 T C 0.084 174.750 174.700 -0.056 0.000 0.908 372 T CA -0.160 61.899 62.100 -0.068 0.000 1.092 372 T CB 0.601 69.452 68.868 -0.027 0.000 0.882 372 T HN 0.315 nan 8.240 nan 0.000 0.531 373 V N 1.289 121.153 119.914 -0.084 0.000 2.876 373 V HA 0.901 5.019 4.120 -0.002 0.000 0.312 373 V C 0.105 176.227 176.094 0.047 0.000 1.085 373 V CA -1.198 61.086 62.300 -0.027 0.000 0.945 373 V CB 1.963 33.763 31.823 -0.038 0.000 1.017 373 V HN 0.753 nan 8.190 nan 0.000 0.428 374 S N 1.910 117.656 115.700 0.076 0.000 2.693 374 S HA 0.431 4.900 4.470 -0.002 0.000 0.276 374 S C 0.728 175.381 174.600 0.089 0.000 1.192 374 S CA -0.459 57.793 58.200 0.086 0.000 0.994 374 S CB 0.779 64.021 63.200 0.071 0.000 1.012 374 S HN 0.846 nan 8.310 nan 0.000 0.550 375 H N 0.574 119.685 119.070 0.069 0.000 2.524 375 H HA 0.116 4.671 4.556 -0.002 0.000 0.282 375 H C 1.121 176.441 175.328 -0.012 0.000 1.016 375 H CA 1.104 57.107 56.048 -0.075 0.000 1.270 375 H CB 0.075 29.690 29.762 -0.246 0.000 1.394 375 H HN 0.640 nan 8.280 nan 0.000 0.568 376 K N 0.356 120.825 120.400 0.114 0.000 2.393 376 K HA 0.012 4.330 4.320 -0.002 0.000 0.193 376 K C 0.192 176.829 176.600 0.061 0.000 1.026 376 K CA -0.151 56.178 56.287 0.071 0.000 1.064 376 K CB 0.609 33.141 32.500 0.054 0.000 0.833 376 K HN 0.132 nan 8.250 nan 0.000 0.521 377 D N 2.291 122.734 120.400 0.071 0.000 2.368 377 D HA -0.020 4.619 4.640 -0.002 0.000 0.240 377 D C 0.247 176.581 176.300 0.057 0.000 1.169 377 D CA 0.291 54.326 54.000 0.058 0.000 0.906 377 D CB 0.567 41.402 40.800 0.058 0.000 1.187 377 D HN -0.023 nan 8.370 nan 0.000 0.435 378 E N 1.133 121.357 120.200 0.040 0.000 2.568 378 E HA -0.142 4.207 4.350 -0.002 0.000 0.262 378 E C 1.007 177.634 176.600 0.044 0.000 0.961 378 E CA 0.283 56.703 56.400 0.034 0.000 0.945 378 E CB 0.609 30.321 29.700 0.021 0.000 0.924 378 E HN 0.428 nan 8.360 nan 0.000 0.467 379 K N 3.371 123.796 120.400 0.040 0.000 2.059 379 K HA -0.277 4.042 4.320 -0.002 0.000 0.212 379 K C 1.760 178.381 176.600 0.035 0.000 1.050 379 K CA 2.069 58.384 56.287 0.047 0.000 0.927 379 K CB 0.003 32.520 32.500 0.028 0.000 0.714 379 K HN 0.553 nan 8.250 nan 0.000 0.447 380 E N 0.523 120.730 120.200 0.012 0.000 2.118 380 E HA -0.212 4.136 4.350 -0.002 0.000 0.195 380 E C 2.084 178.689 176.600 0.009 0.000 0.992 380 E CA 1.188 57.587 56.400 -0.002 0.000 0.804 380 E CB -0.071 29.623 29.700 -0.010 0.000 0.741 380 E HN 0.377 nan 8.360 nan 0.000 0.458 381 L N 0.368 121.603 121.223 0.019 0.000 2.046 381 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 381 L C 2.752 179.636 176.870 0.023 0.000 1.077 381 L CA 1.350 56.200 54.840 0.017 0.000 0.747 381 L CB -0.439 41.631 42.059 0.018 0.000 0.896 381 L HN 0.217 nan 8.230 nan 0.000 0.432 382 Q N -0.595 119.239 119.800 0.056 0.000 2.079 382 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 382 Q C 2.393 178.451 176.000 0.097 0.000 0.974 382 Q CA 1.366 57.218 55.803 0.082 0.000 0.840 382 Q CB -0.227 28.623 28.738 0.188 0.000 0.898 382 Q HN 0.338 nan 8.270 nan 0.000 0.430 383 V N 1.205 121.184 119.914 0.110 0.000 2.332 383 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 383 V C 2.237 178.407 176.094 0.126 0.000 1.055 383 V CA 1.883 64.267 62.300 0.139 0.000 1.038 383 V CB -0.505 31.293 31.823 -0.042 0.000 0.651 383 V HN 0.307 nan 8.190 nan 0.000 0.450 384 R N -0.181 120.344 120.500 0.043 0.000 2.075 384 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 384 R C 2.445 178.751 176.300 0.010 0.000 1.126 384 R CA 1.380 57.492 56.100 0.019 0.000 0.963 384 R CB -0.557 29.742 30.300 -0.002 0.000 0.858 384 R HN 0.541 nan 8.270 nan 0.000 0.435 385 A N 1.321 124.133 122.820 -0.013 0.000 1.877 385 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 385 A C 2.187 179.719 177.584 -0.088 0.000 1.186 385 A CA 1.146 53.143 52.037 -0.067 0.000 0.620 385 A CB -0.557 18.372 19.000 -0.118 0.000 0.822 385 A HN 0.160 nan 8.150 nan 0.000 0.443 386 L N -0.751 120.436 121.223 -0.060 0.000 2.046 386 L HA -0.225 4.113 4.340 -0.002 0.000 0.208 386 L C 2.670 179.493 176.870 -0.077 0.000 1.077 386 L CA 1.919 56.687 54.840 -0.119 0.000 0.747 386 L CB -0.489 41.500 42.059 -0.116 0.000 0.896 386 L HN 0.624 nan 8.230 nan 0.000 0.432 387 E N -0.405 119.852 120.200 0.095 0.000 2.058 387 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 387 E C 2.337 178.918 176.600 -0.031 0.000 0.997 387 E CA 1.537 57.970 56.400 0.055 0.000 0.801 387 E CB -0.022 29.725 29.700 0.079 0.000 0.746 387 E HN 0.325 nan 8.360 nan 0.000 0.450 388 S N -0.312 115.374 115.700 -0.023 0.000 2.359 388 S HA -0.194 4.275 4.470 -0.002 0.000 0.224 388 S C 2.048 176.634 174.600 -0.024 0.000 1.035 388 S CA 1.490 59.677 58.200 -0.021 0.000 1.018 388 S CB -0.414 62.770 63.200 -0.026 0.000 0.876 388 S HN 0.457 nan 8.310 nan 0.000 0.448 389 A N 0.414 123.198 122.820 -0.059 0.000 1.877 389 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 389 A C 2.563 180.131 177.584 -0.027 0.000 1.186 389 A CA 1.760 53.756 52.037 -0.069 0.000 0.620 389 A CB -1.517 17.398 19.000 -0.143 0.000 0.822 389 A HN 0.730 nan 8.150 nan 0.000 0.443 390 C N -0.838 118.439 119.300 -0.039 0.000 2.413 390 C HA -0.125 4.334 4.460 -0.002 0.000 0.276 390 C C 2.890 177.996 174.990 0.193 0.000 1.248 390 C CA 1.219 60.267 59.018 0.050 0.000 1.742 390 C CB -1.377 26.345 27.740 -0.030 0.000 2.017 390 C HN 0.591 nan 8.230 nan 0.000 0.481 391 R N 0.713 121.302 120.500 0.147 0.000 2.092 391 R HA -0.080 4.259 4.340 -0.002 0.000 0.231 391 R C 2.051 178.434 176.300 0.137 0.000 1.119 391 R CA 1.075 57.315 56.100 0.233 0.000 0.970 391 R CB -0.463 29.919 30.300 0.136 0.000 0.864 391 R HN 0.660 nan 8.270 nan 0.000 0.440 392 N N 0.944 119.693 118.700 0.083 0.000 2.069 392 N HA -0.153 4.585 4.740 -0.002 0.000 0.191 392 N C 1.978 177.533 175.510 0.076 0.000 1.031 392 N CA 1.364 54.454 53.050 0.066 0.000 0.852 392 N CB -0.129 38.387 38.487 0.047 0.000 1.018 392 N HN 0.164 nan 8.380 nan 0.000 0.423 393 I N 1.554 122.176 120.570 0.087 0.000 2.142 393 I HA -0.275 3.893 4.170 -0.002 0.000 0.240 393 I C 2.598 178.813 176.117 0.164 0.000 1.078 393 I CA 1.232 62.611 61.300 0.132 0.000 1.343 393 I CB -0.218 37.899 38.000 0.195 0.000 1.046 393 I HN 0.116 nan 8.210 nan 0.000 0.405 394 K N 1.060 121.464 120.400 0.007 0.000 2.057 394 K HA -0.240 4.079 4.320 -0.002 0.000 0.207 394 K C 2.499 179.116 176.600 0.028 0.000 1.049 394 K CA 1.780 57.982 56.287 -0.142 0.000 0.931 394 K CB -0.051 32.082 32.500 -0.613 0.000 0.714 394 K HN 0.035 nan 8.250 nan 0.000 0.440 395 K N 0.307 120.731 120.400 0.040 0.000 2.057 395 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 395 K C 2.102 178.760 176.600 0.097 0.000 1.049 395 K CA 2.002 58.324 56.287 0.059 0.000 0.931 395 K CB -0.754 31.780 32.500 0.056 0.000 0.714 395 K HN 0.415 nan 8.250 nan 0.000 0.440 396 S N -0.343 115.418 115.700 0.102 0.000 2.359 396 S HA -0.131 4.338 4.470 -0.002 0.000 0.223 396 S C 1.754 176.487 174.600 0.222 0.000 1.039 396 S CA 2.074 60.347 58.200 0.120 0.000 1.042 396 S CB -0.659 62.542 63.200 0.002 0.000 0.915 396 S HN 0.639 nan 8.310 nan 0.000 0.439 397 Y N 1.393 121.834 120.300 0.236 0.000 2.165 397 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 397 Y C 3.080 179.137 175.900 0.262 0.000 1.155 397 Y CA 1.364 59.625 58.100 0.270 0.000 1.164 397 Y CB -0.364 38.229 38.460 0.222 0.000 0.978 397 Y HN 0.073 nan 8.280 nan 0.000 0.513 398 R N 0.395 121.075 120.500 0.300 0.000 2.103 398 R HA -0.270 4.069 4.340 -0.002 0.000 0.242 398 R C 2.465 178.838 176.300 0.122 0.000 1.142 398 R CA 1.892 58.094 56.100 0.171 0.000 0.960 398 R CB -1.323 29.026 30.300 0.082 0.000 0.858 398 R HN 0.648 nan 8.270 nan 0.000 0.439 399 Q N -1.856 117.996 119.800 0.086 0.000 2.364 399 Q HA -0.132 4.207 4.340 -0.002 0.000 0.209 399 Q C 1.862 177.680 176.000 -0.302 0.000 0.977 399 Q CA 1.952 57.674 55.803 -0.136 0.000 0.885 399 Q CB -0.644 27.960 28.738 -0.223 0.000 0.941 399 Q HN 0.908 nan 8.270 nan 0.000 0.464 400 W N -1.131 120.228 121.300 0.099 0.000 2.922 400 W HA 0.292 4.951 4.660 -0.002 0.000 0.260 400 W C 1.951 178.567 176.519 0.161 0.000 1.088 400 W CA 0.132 57.544 57.345 0.111 0.000 1.694 400 W CB 0.231 29.764 29.460 0.121 0.000 1.064 400 W HN 0.209 nan 8.180 nan 0.000 0.611 401 L N 0.758 122.258 121.223 0.462 0.000 2.201 401 L HA -0.105 4.233 4.340 -0.002 0.000 0.212 401 L C 1.795 178.893 176.870 0.380 0.000 1.105 401 L CA 0.981 56.120 54.840 0.499 0.000 0.775 401 L CB -0.603 41.704 42.059 0.414 0.000 0.913 401 L HN -0.038 nan 8.230 nan 0.000 0.440 402 E N -0.247 120.068 120.200 0.192 0.000 2.511 402 E HA 0.001 4.350 4.350 -0.002 0.000 0.196 402 E C 0.375 176.996 176.600 0.035 0.000 1.066 402 E CA 0.092 56.538 56.400 0.076 0.000 0.871 402 E CB -0.310 29.401 29.700 0.018 0.000 0.863 402 E HN 0.303 nan 8.360 nan 0.000 0.520 403 N N 1.541 120.271 118.700 0.050 0.000 2.422 403 N HA 0.069 4.808 4.740 -0.002 0.000 0.264 403 N C -1.995 173.528 175.510 0.021 0.000 1.063 403 N CA -1.750 51.197 53.050 -0.172 0.000 0.959 403 N CB 1.695 39.901 38.487 -0.468 0.000 1.087 403 N HN -0.228 nan 8.380 nan 0.000 0.483 404 P HA -0.050 nan 4.420 nan 0.000 0.225 404 P C 0.610 178.070 177.300 0.266 0.000 1.148 404 P CA 0.887 64.092 63.100 0.176 0.000 0.779 404 P CB -0.064 31.663 31.700 0.045 0.000 0.780 405 F N -2.571 117.481 119.950 0.169 0.000 2.732 405 F HA 0.286 4.812 4.527 -0.002 0.000 0.303 405 F C 1.397 177.178 175.800 -0.030 0.000 1.110 405 F CA -0.757 57.275 58.000 0.053 0.000 1.355 405 F CB -1.609 37.407 39.000 0.027 0.000 1.081 405 F HN -0.245 nan 8.300 nan 0.000 0.565 406 L N 0.942 122.181 121.223 0.027 0.000 2.042 406 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 406 L C 2.672 179.246 176.870 -0.494 0.000 1.076 406 L CA 1.959 56.650 54.840 -0.249 0.000 0.749 406 L CB -0.911 40.825 42.059 -0.538 0.000 0.893 406 L HN 0.360 nan 8.230 nan 0.000 0.432 407 Q N -0.498 118.826 119.800 -0.794 0.000 2.084 407 Q HA -0.125 4.213 4.340 -0.002 0.000 0.202 407 Q C 2.167 178.055 176.000 -0.187 0.000 0.978 407 Q CA 2.004 57.535 55.803 -0.455 0.000 0.844 407 Q CB -0.460 28.115 28.738 -0.272 0.000 0.898 407 Q HN 0.556 nan 8.270 nan 0.000 0.426 408 A N 0.451 123.228 122.820 -0.072 0.000 1.940 408 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 408 A C 2.121 179.801 177.584 0.160 0.000 1.176 408 A CA 1.508 53.550 52.037 0.009 0.000 0.631 408 A CB -0.913 18.021 19.000 -0.111 0.000 0.814 408 A HN 0.538 nan 8.150 nan 0.000 0.446 409 L N -0.574 120.792 121.223 0.239 0.000 2.056 409 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 409 L C 2.450 179.196 176.870 -0.206 0.000 1.078 409 L CA 1.738 56.623 54.840 0.074 0.000 0.749 409 L CB -0.670 41.445 42.059 0.093 0.000 0.901 409 L HN 0.359 nan 8.230 nan 0.000 0.433 410 G N 0.274 108.897 108.800 -0.296 0.000 2.476 410 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 410 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 410 G C 1.524 176.178 174.900 -0.410 0.000 1.164 410 G CA 1.253 46.032 45.100 -0.535 0.000 0.768 410 G HN 0.411 nan 8.290 nan 0.000 0.560 411 L N -0.360 120.748 121.223 -0.192 0.000 2.042 411 L HA -0.064 4.275 4.340 -0.002 0.000 0.210 411 L C 2.959 179.776 176.870 -0.088 0.000 1.076 411 L CA 1.514 56.280 54.840 -0.124 0.000 0.749 411 L CB -0.421 41.558 42.059 -0.134 0.000 0.893 411 L HN 0.192 nan 8.230 nan 0.000 0.432 412 R N 0.267 120.731 120.500 -0.060 0.000 2.066 412 R HA -0.133 4.205 4.340 -0.002 0.000 0.232 412 R C 2.320 178.608 176.300 -0.020 0.000 1.131 412 R CA 1.783 57.876 56.100 -0.011 0.000 0.955 412 R CB -0.140 30.170 30.300 0.016 0.000 0.851 412 R HN 0.375 nan 8.270 nan 0.000 0.432 413 V N -2.320 117.510 119.914 -0.139 0.000 2.548 413 V HA -0.136 3.983 4.120 -0.002 0.000 0.249 413 V C 1.597 177.747 176.094 0.094 0.000 1.055 413 V CA 1.689 63.949 62.300 -0.067 0.000 1.065 413 V CB -0.837 30.825 31.823 -0.269 0.000 0.681 413 V HN 0.385 nan 8.190 nan 0.000 0.462 414 H N 0.616 119.669 119.070 -0.028 0.000 2.428 414 H HA -0.013 4.541 4.556 -0.002 0.000 0.296 414 H C 2.332 177.676 175.328 0.027 0.000 1.062 414 H CA 1.189 57.234 56.048 -0.004 0.000 1.350 414 H CB 0.032 29.744 29.762 -0.084 0.000 1.403 414 H HN 0.397 nan 8.280 nan 0.000 0.533 415 N N 0.853 119.636 118.700 0.138 0.000 2.069 415 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 415 N C 1.682 177.286 175.510 0.157 0.000 1.031 415 N CA 1.093 54.209 53.050 0.110 0.000 0.852 415 N CB -0.563 37.983 38.487 0.098 0.000 1.018 415 N HN 0.288 nan 8.380 nan 0.000 0.423 416 F N 1.893 121.891 119.950 0.081 0.000 2.134 416 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 416 F C 2.431 178.330 175.800 0.166 0.000 1.097 416 F CA 1.524 59.590 58.000 0.109 0.000 1.264 416 F CB -0.295 38.757 39.000 0.088 0.000 1.001 416 F HN 0.090 nan 8.300 nan 0.000 0.479 417 E N 0.194 120.501 120.200 0.178 0.000 2.077 417 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 417 E C 2.281 178.917 176.600 0.060 0.000 0.989 417 E CA 1.104 57.584 56.400 0.132 0.000 0.800 417 E CB -0.352 29.527 29.700 0.299 0.000 0.746 417 E HN 0.488 nan 8.360 nan 0.000 0.452 418 A N 0.277 123.125 122.820 0.046 0.000 1.902 418 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 418 A C 2.382 179.976 177.584 0.017 0.000 1.181 418 A CA 1.870 53.923 52.037 0.026 0.000 0.623 418 A CB -0.649 18.355 19.000 0.007 0.000 0.818 418 A HN 0.268 nan 8.150 nan 0.000 0.443 419 S N -2.056 113.623 115.700 -0.034 0.000 2.368 419 S HA -0.143 4.325 4.470 -0.002 0.000 0.225 419 S C 1.801 176.338 174.600 -0.106 0.000 1.030 419 S CA 1.387 59.557 58.200 -0.048 0.000 0.999 419 S CB -0.515 62.639 63.200 -0.077 0.000 0.844 419 S HN 0.672 nan 8.310 nan 0.000 0.459 420 Y N 1.969 122.042 120.300 -0.379 0.000 2.145 420 Y HA -0.102 4.447 4.550 -0.002 0.000 0.286 420 Y C 1.875 177.636 175.900 -0.232 0.000 1.145 420 Y CA 1.451 59.325 58.100 -0.376 0.000 1.148 420 Y CB -0.248 37.921 38.460 -0.484 0.000 0.981 420 Y HN 0.150 nan 8.280 nan 0.000 0.507 421 L N -0.972 120.275 121.223 0.041 0.000 2.201 421 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 421 L C 2.343 179.199 176.870 -0.024 0.000 1.105 421 L CA 1.404 56.252 54.840 0.014 0.000 0.775 421 L CB -0.631 41.500 42.059 0.121 0.000 0.913 421 L HN 0.305 nan 8.230 nan 0.000 0.440 422 H N 0.309 119.322 119.070 -0.094 0.000 2.357 422 H HA -0.090 4.465 4.556 -0.002 0.000 0.301 422 H C 2.106 177.347 175.328 -0.145 0.000 1.082 422 H CA 1.503 57.493 56.048 -0.097 0.000 1.342 422 H CB 0.149 29.865 29.762 -0.076 0.000 1.389 422 H HN 0.237 nan 8.280 nan 0.000 0.511 423 A N -0.275 122.361 122.820 -0.306 0.000 2.014 423 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 423 A C 0.887 178.230 177.584 -0.402 0.000 1.163 423 A CA 0.877 52.682 52.037 -0.388 0.000 0.652 423 A CB 0.074 18.873 19.000 -0.335 0.000 0.808 423 A HN 0.297 nan 8.150 nan 0.000 0.449 424 K N 0.001 120.138 120.400 -0.438 0.000 2.540 424 K HA 0.292 4.611 4.320 -0.002 0.000 0.218 424 K C -2.294 174.156 176.600 -0.251 0.000 1.017 424 K CA -1.854 54.196 56.287 -0.395 0.000 1.029 424 K CB 1.946 34.082 32.500 -0.608 0.000 1.348 424 K HN 0.083 nan 8.250 nan 0.000 0.508 425 P HA -0.055 nan 4.420 nan 0.000 0.226 425 P C -0.094 177.178 177.300 -0.047 0.000 1.153 425 P CA 0.833 63.876 63.100 -0.095 0.000 0.777 425 P CB 0.344 31.989 31.700 -0.092 0.000 0.794 426 I N 1.823 122.360 120.570 -0.056 0.000 2.833 426 I HA 0.198 4.367 4.170 -0.002 0.000 0.286 426 I C -1.427 174.688 176.117 -0.003 0.000 1.287 426 I CA -1.669 59.642 61.300 0.018 0.000 1.046 426 I CB 1.609 39.631 38.000 0.036 0.000 1.612 426 I HN -0.171 nan 8.210 nan 0.000 0.585 427 P HA 0.041 nan 4.420 nan 0.000 0.227 427 P C 0.199 177.369 177.300 -0.217 0.000 1.161 427 P CA 0.782 63.707 63.100 -0.290 0.000 0.788 427 P CB 0.230 31.518 31.700 -0.686 0.000 0.822 428 F N 0.933 120.995 119.950 0.187 0.000 2.404 428 F HA 0.565 5.090 4.527 -0.002 0.000 0.339 428 F C 1.106 177.133 175.800 0.378 0.000 1.105 428 F CA -0.696 57.497 58.000 0.321 0.000 1.087 428 F CB 0.868 40.083 39.000 0.359 0.000 1.143 428 F HN -0.209 nan 8.300 nan 0.000 0.491 429 E N 1.014 121.506 120.200 0.487 0.000 2.199 429 E HA 0.552 4.901 4.350 -0.002 0.000 0.265 429 E C 0.641 177.291 176.600 0.083 0.000 0.882 429 E CA -0.625 55.939 56.400 0.273 0.000 0.759 429 E CB 1.052 30.834 29.700 0.136 0.000 1.148 429 E HN 1.110 nan 8.360 nan 0.000 0.412 430 G N 2.033 110.640 108.800 -0.322 0.000 3.078 430 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.227 430 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.227 430 G C 0.452 174.971 174.900 -0.634 0.000 1.306 430 G CA 0.785 45.574 45.100 -0.518 0.000 0.841 430 G HN 0.876 nan 8.290 nan 0.000 0.530 431 E N -0.189 119.965 120.200 -0.076 0.000 2.340 431 E HA 0.699 5.048 4.350 -0.002 0.000 0.273 431 E C -0.541 176.365 176.600 0.510 0.000 0.891 431 E CA -0.271 56.256 56.400 0.211 0.000 0.757 431 E CB 2.291 32.072 29.700 0.136 0.000 1.231 431 E HN 1.231 nan 8.360 nan 0.000 0.439 432 A N 2.508 125.582 122.820 0.423 0.000 2.465 432 A HA 0.408 4.727 4.320 -0.002 0.000 0.292 432 A C -1.198 176.441 177.584 0.092 0.000 1.041 432 A CA -0.717 51.403 52.037 0.139 0.000 0.718 432 A CB 0.903 19.679 19.000 -0.373 0.000 1.266 432 A HN 0.684 nan 8.150 nan 0.000 0.403 433 N N 2.309 121.047 118.700 0.063 0.000 2.530 433 N HA 0.408 5.147 4.740 -0.002 0.000 0.273 433 N C -2.502 173.052 175.510 0.073 0.000 1.173 433 N CA -1.201 51.906 53.050 0.094 0.000 0.967 433 N CB 0.846 39.395 38.487 0.104 0.000 1.109 433 N HN 0.371 nan 8.380 nan 0.000 0.453 434 P HA -0.023 nan 4.420 nan 0.000 0.268 434 P C -1.007 176.425 177.300 0.220 0.000 1.208 434 P CA -0.071 63.134 63.100 0.176 0.000 0.777 434 P CB 0.576 32.395 31.700 0.200 0.000 0.875 435 L N 3.641 125.011 121.223 0.245 0.000 2.346 435 L HA 0.629 4.968 4.340 -0.002 0.000 0.276 435 L C -1.226 175.848 176.870 0.340 0.000 1.006 435 L CA -0.744 54.222 54.840 0.212 0.000 0.817 435 L CB 0.920 43.009 42.059 0.051 0.000 1.272 435 L HN 0.139 nan 8.230 nan 0.000 0.421 436 F N 5.772 125.835 119.950 0.187 0.000 2.420 436 F HA 0.722 5.247 4.527 -0.002 0.000 0.342 436 F C -0.871 175.033 175.800 0.175 0.000 1.113 436 F CA -0.732 57.376 58.000 0.181 0.000 1.059 436 F CB 0.958 40.065 39.000 0.179 0.000 1.128 436 F HN 0.320 nan 8.300 nan 0.000 0.475 437 I N 4.687 124.857 120.570 -0.666 0.000 2.447 437 I HA 0.245 4.413 4.170 -0.002 0.000 0.287 437 I C -0.402 175.156 176.117 -0.931 0.000 1.023 437 I CA -0.443 60.517 61.300 -0.566 0.000 1.083 437 I CB 1.826 39.743 38.000 -0.139 0.000 1.245 437 I HN 0.517 nan 8.210 nan 0.000 0.434 438 S N 3.705 118.941 115.700 -0.774 0.000 2.452 438 S HA 0.270 4.739 4.470 -0.002 0.000 0.284 438 S C 0.459 174.942 174.600 -0.195 0.000 1.171 438 S CA -0.473 57.472 58.200 -0.426 0.000 1.064 438 S CB 0.430 63.541 63.200 -0.148 0.000 0.967 438 S HN 0.563 nan 8.310 nan 0.000 0.484 439 D N 3.760 124.075 120.400 -0.142 0.000 2.346 439 D HA 0.225 4.864 4.640 -0.002 0.000 0.206 439 D C 1.375 177.653 176.300 -0.036 0.000 1.001 439 D CA 1.032 54.944 54.000 -0.147 0.000 0.871 439 D CB 0.122 40.786 40.800 -0.227 0.000 0.943 439 D HN 0.874 nan 8.370 nan 0.000 0.518 440 G N 1.245 110.046 108.800 0.002 0.000 2.593 440 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.237 440 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.237 440 G C -0.217 174.709 174.900 0.043 0.000 1.312 440 G CA -0.439 44.678 45.100 0.028 0.000 0.896 440 G HN 0.222 nan 8.290 nan 0.000 0.574 441 I N 1.551 122.124 120.570 0.005 0.000 2.312 441 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 441 I C 1.301 177.413 176.117 -0.009 0.000 1.031 441 I CA -0.198 61.112 61.300 0.017 0.000 1.293 441 I CB 1.174 39.158 38.000 -0.027 0.000 1.403 441 I HN 0.593 nan 8.210 nan 0.000 0.484 442 N N 3.367 122.175 118.700 0.180 0.000 2.453 442 N HA -0.141 4.597 4.740 -0.002 0.000 0.183 442 N C 1.169 176.859 175.510 0.299 0.000 1.041 442 N CA 0.562 53.758 53.050 0.245 0.000 0.900 442 N CB 0.157 38.797 38.487 0.254 0.000 0.961 442 N HN 0.542 nan 8.380 nan 0.000 0.443 443 E N 0.570 120.937 120.200 0.277 0.000 2.265 443 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 443 E C 1.506 178.044 176.600 -0.103 0.000 0.996 443 E CA 0.580 57.062 56.400 0.137 0.000 0.832 443 E CB 0.128 29.799 29.700 -0.048 0.000 0.756 443 E HN 0.290 nan 8.360 nan 0.000 0.491 444 R N -0.752 119.517 120.500 -0.385 0.000 2.159 444 R HA -0.130 4.209 4.340 -0.002 0.000 0.237 444 R C 0.909 176.856 176.300 -0.588 0.000 1.131 444 R CA 1.217 56.898 56.100 -0.699 0.000 0.982 444 R CB -0.069 29.432 30.300 -1.333 0.000 0.868 444 R HN 0.247 nan 8.270 nan 0.000 0.453 445 F N -1.204 118.767 119.950 0.036 0.000 2.747 445 F HA 0.354 4.880 4.527 -0.001 0.000 0.305 445 F C 0.665 176.471 175.800 0.010 0.000 1.065 445 F CA -0.516 57.477 58.000 -0.011 0.000 1.230 445 F CB 0.553 39.504 39.000 -0.082 0.000 1.027 445 F HN -0.238 nan 8.300 nan 0.000 0.607 446 I N 2.643 123.356 120.570 0.239 0.000 2.498 446 I HA 0.354 4.522 4.170 -0.002 0.000 0.290 446 I C -2.454 173.918 176.117 0.424 0.000 1.032 446 I CA -2.168 59.267 61.300 0.224 0.000 1.073 446 I CB 2.403 40.425 38.000 0.037 0.000 1.251 446 I HN -0.273 nan 8.210 nan 0.000 0.426 447 P HA 0.178 nan 4.420 nan 0.000 0.276 447 P C 0.096 177.773 177.300 0.629 0.000 1.244 447 P CA -0.030 63.306 63.100 0.393 0.000 0.801 447 P CB 0.773 32.648 31.700 0.293 0.000 1.006 448 H N -0.546 118.709 119.070 0.308 0.000 2.457 448 H HA -0.019 4.535 4.556 -0.004 0.000 0.294 448 H C 0.024 175.492 175.328 0.233 0.000 1.064 448 H CA 0.701 56.892 56.048 0.240 0.000 1.330 448 H CB 0.503 30.252 29.762 -0.023 0.000 1.395 448 H HN 0.520 nan 8.280 nan 0.000 0.541 449 E N 0.018 120.395 120.200 0.295 0.000 2.367 449 E HA 0.383 4.732 4.350 -0.002 0.000 0.273 449 E C -1.103 175.561 176.600 0.108 0.000 0.903 449 E CA -0.513 55.982 56.400 0.160 0.000 0.764 449 E CB 2.408 32.173 29.700 0.108 0.000 1.252 449 E HN 0.077 nan 8.360 nan 0.000 0.446 450 I N 2.012 122.587 120.570 0.008 0.000 2.331 450 I HA 0.295 4.464 4.170 -0.002 0.000 0.292 450 I C -0.127 175.990 176.117 0.001 0.000 0.998 450 I CA -0.413 60.875 61.300 -0.020 0.000 1.267 450 I CB 0.763 38.684 38.000 -0.133 0.000 1.386 450 I HN 0.192 nan 8.210 nan 0.000 0.476 451 K N 5.016 125.424 120.400 0.013 0.000 2.208 451 K HA 0.354 4.673 4.320 -0.002 0.000 0.247 451 K C -0.611 175.981 176.600 -0.013 0.000 0.953 451 K CA -0.871 55.419 56.287 0.005 0.000 0.837 451 K CB 1.807 34.316 32.500 0.014 0.000 1.131 451 K HN 0.471 nan 8.250 nan 0.000 0.431 452 Q N 1.512 121.302 119.800 -0.017 0.000 2.307 452 Q HA 0.028 4.367 4.340 -0.002 0.000 0.261 452 Q C -0.110 175.870 176.000 -0.033 0.000 1.051 452 Q CA 0.146 55.931 55.803 -0.030 0.000 0.911 452 Q CB 0.607 29.331 28.738 -0.023 0.000 1.227 452 Q HN 0.632 nan 8.270 nan 0.000 0.418 453 T N 2.929 117.452 114.554 -0.051 0.000 2.746 453 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 453 T C 1.585 176.258 174.700 -0.045 0.000 1.039 453 T CA 1.412 63.482 62.100 -0.049 0.000 1.142 453 T CB -0.076 68.748 68.868 -0.073 0.000 0.866 453 T HN 0.733 nan 8.240 nan 0.000 0.444 454 A N 1.501 124.289 122.820 -0.053 0.000 1.972 454 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 454 A C 2.498 180.065 177.584 -0.029 0.000 1.169 454 A CA 2.069 54.080 52.037 -0.044 0.000 0.635 454 A CB -0.773 18.198 19.000 -0.048 0.000 0.810 454 A HN 0.637 nan 8.150 nan 0.000 0.446 455 T N -6.112 108.428 114.554 -0.025 0.000 2.971 455 T HA 0.423 4.772 4.350 -0.002 0.000 0.252 455 T C 1.479 176.172 174.700 -0.012 0.000 1.022 455 T CA 1.064 63.154 62.100 -0.016 0.000 0.980 455 T CB 0.299 69.159 68.868 -0.013 0.000 1.044 455 T HN 1.659 nan 8.240 nan 0.000 0.501 456 G N 1.641 110.434 108.800 -0.012 0.000 2.184 456 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.264 456 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.264 456 G C -0.120 174.780 174.900 0.000 0.000 0.975 456 G CA 0.136 45.233 45.100 -0.005 0.000 0.642 456 G HN 0.601 nan 8.290 nan 0.000 0.536 457 E N 1.151 121.350 120.200 -0.002 0.000 2.344 457 E HA 0.171 4.520 4.350 -0.002 0.000 0.270 457 E C 0.377 176.980 176.600 0.005 0.000 1.021 457 E CA -0.480 55.920 56.400 0.001 0.000 0.887 457 E CB 0.411 30.110 29.700 -0.001 0.000 0.997 457 E HN 0.309 nan 8.360 nan 0.000 0.429 458 N N 1.420 120.126 118.700 0.010 0.000 2.492 458 N HA 0.009 4.748 4.740 -0.002 0.000 0.262 458 N C 0.579 176.094 175.510 0.009 0.000 1.202 458 N CA 0.012 53.071 53.050 0.015 0.000 0.926 458 N CB 1.391 39.891 38.487 0.022 0.000 1.078 458 N HN 0.183 nan 8.380 nan 0.000 0.454 459 V N 1.476 121.394 119.914 0.006 0.000 3.029 459 V HA 0.261 4.380 4.120 -0.002 0.000 0.230 459 V C 0.391 176.487 176.094 0.002 0.000 1.254 459 V CA 0.524 62.825 62.300 0.002 0.000 1.276 459 V CB 0.265 32.084 31.823 -0.006 0.000 1.080 459 V HN 0.434 nan 8.190 nan 0.000 0.495 460 L N 0.396 121.614 121.223 -0.008 0.000 2.381 460 L HA 0.556 4.895 4.340 -0.002 0.000 0.274 460 L C -0.330 176.541 176.870 0.002 0.000 0.988 460 L CA -0.106 54.727 54.840 -0.012 0.000 0.824 460 L CB 2.064 44.097 42.059 -0.043 0.000 1.263 460 L HN 0.073 nan 8.230 nan 0.000 0.410 461 S N 1.972 117.690 115.700 0.030 0.000 2.513 461 S HA 0.454 4.923 4.470 -0.002 0.000 0.276 461 S C -0.286 174.378 174.600 0.108 0.000 1.254 461 S CA -0.568 57.673 58.200 0.069 0.000 1.053 461 S CB 0.915 64.149 63.200 0.057 0.000 0.958 461 S HN 0.306 nan 8.310 nan 0.000 0.491 462 V N 6.950 126.989 119.914 0.208 0.000 2.356 462 V HA 0.205 4.324 4.120 -0.002 0.000 0.258 462 V C 1.084 177.449 176.094 0.452 0.000 1.065 462 V CA -0.040 62.448 62.300 0.314 0.000 0.935 462 V CB 0.449 32.556 31.823 0.472 0.000 1.061 462 V HN 0.961 nan 8.190 nan 0.000 0.484 463 E N 2.655 123.034 120.200 0.298 0.000 2.102 463 E HA 0.036 4.385 4.350 -0.002 0.000 0.190 463 E C 0.744 177.577 176.600 0.387 0.000 0.971 463 E CA 0.941 57.513 56.400 0.288 0.000 0.821 463 E CB 0.478 30.268 29.700 0.150 0.000 0.777 463 E HN 0.744 nan 8.360 nan 0.000 0.460 464 S N 0.062 115.891 115.700 0.215 0.000 2.541 464 S HA 0.617 5.086 4.470 -0.002 0.000 0.271 464 S C -0.780 173.751 174.600 -0.115 0.000 1.133 464 S CA -0.926 57.336 58.200 0.104 0.000 0.876 464 S CB 1.625 64.888 63.200 0.104 0.000 1.105 464 S HN 0.082 nan 8.310 nan 0.000 0.470 465 I N 1.858 122.292 120.570 -0.227 0.000 2.478 465 I HA 0.440 4.609 4.170 -0.002 0.000 0.287 465 I C -1.355 174.720 176.117 -0.070 0.000 1.042 465 I CA -0.501 60.656 61.300 -0.239 0.000 1.067 465 I CB 1.992 39.677 38.000 -0.526 0.000 1.233 465 I HN 0.632 nan 8.210 nan 0.000 0.431 466 D N 6.261 126.650 120.400 -0.017 0.000 2.502 466 D HA 0.323 4.961 4.640 -0.002 0.000 0.249 466 D C -1.297 175.021 176.300 0.029 0.000 1.092 466 D CA -0.227 53.779 54.000 0.010 0.000 0.839 466 D CB 3.058 43.844 40.800 -0.023 0.000 1.264 466 D HN 0.245 nan 8.370 nan 0.000 0.511 467 F N 3.197 123.088 119.950 -0.099 0.000 2.402 467 F HA 0.391 4.917 4.527 -0.002 0.000 0.355 467 F C -0.861 174.858 175.800 -0.135 0.000 1.123 467 F CA -0.748 57.187 58.000 -0.109 0.000 1.021 467 F CB 1.141 40.087 39.000 -0.090 0.000 1.160 467 F HN 0.065 nan 8.300 nan 0.000 0.451 468 V N 7.346 126.865 119.914 -0.659 0.000 2.628 468 V HA 0.815 4.934 4.120 -0.002 0.000 0.306 468 V C -1.780 173.962 176.094 -0.587 0.000 1.045 468 V CA -0.485 61.457 62.300 -0.596 0.000 0.905 468 V CB 1.939 33.220 31.823 -0.904 0.000 0.997 468 V HN 0.558 nan 8.190 nan 0.000 0.436 469 V N 5.943 125.689 119.914 -0.279 0.000 2.487 469 V HA 0.497 4.616 4.120 -0.002 0.000 0.298 469 V C 0.020 176.160 176.094 0.076 0.000 1.028 469 V CA -0.929 61.338 62.300 -0.055 0.000 0.860 469 V CB 1.698 33.583 31.823 0.103 0.000 0.991 469 V HN 0.972 nan 8.190 nan 0.000 0.427 470 N N 3.137 121.956 118.700 0.199 0.000 2.407 470 N HA 0.135 4.874 4.740 -0.002 0.000 0.250 470 N C -0.220 175.320 175.510 0.050 0.000 1.236 470 N CA 0.203 53.381 53.050 0.214 0.000 0.879 470 N CB 0.530 39.170 38.487 0.255 0.000 1.088 470 N HN 0.770 nan 8.380 nan 0.000 0.450 471 Q N 0.297 120.092 119.800 -0.008 0.000 2.327 471 Q HA 0.381 4.720 4.340 -0.002 0.000 0.270 471 Q C -0.258 175.640 176.000 -0.170 0.000 1.022 471 Q CA -0.519 55.205 55.803 -0.133 0.000 0.773 471 Q CB 0.859 29.519 28.738 -0.130 0.000 1.251 471 Q HN 0.562 nan 8.270 nan 0.000 0.457 472 S N 3.654 119.212 115.700 -0.236 0.000 2.559 472 S HA 0.362 4.831 4.470 -0.002 0.000 0.226 472 S C 0.273 174.775 174.600 -0.163 0.000 1.000 472 S CA -0.297 57.792 58.200 -0.186 0.000 0.948 472 S CB 0.192 63.276 63.200 -0.194 0.000 0.870 472 S HN 0.531 nan 8.310 nan 0.000 0.497 473 L N 2.080 123.171 121.223 -0.220 0.000 2.352 473 L HA 0.497 4.836 4.340 -0.002 0.000 0.269 473 L C -1.951 174.711 176.870 -0.348 0.000 1.034 473 L CA -2.543 52.199 54.840 -0.164 0.000 0.806 473 L CB 1.668 43.758 42.059 0.051 0.000 1.244 473 L HN -0.084 nan 8.230 nan 0.000 0.447 474 P HA 0.062 nan 4.420 nan 0.000 0.253 474 P C -1.136 175.858 177.300 -0.511 0.000 1.459 474 P CA 0.132 62.831 63.100 -0.669 0.000 0.908 474 P CB -0.393 30.366 31.700 -1.569 0.000 1.470 475 Y N -1.644 118.439 120.300 -0.362 0.000 2.496 475 Y HA 0.568 5.117 4.550 -0.002 0.000 0.331 475 Y C -0.006 175.835 175.900 -0.099 0.000 1.140 475 Y CA -2.036 55.915 58.100 -0.248 0.000 1.166 475 Y CB 0.537 38.780 38.460 -0.362 0.000 1.249 475 Y HN -0.332 nan 8.280 nan 0.000 0.479 476 L N 3.201 124.421 121.223 -0.005 0.000 2.313 476 L HA 0.537 4.876 4.340 -0.002 0.000 0.282 476 L C 0.028 177.004 176.870 0.176 0.000 1.092 476 L CA -0.691 54.101 54.840 -0.080 0.000 0.831 476 L CB 0.794 42.715 42.059 -0.231 0.000 1.159 476 L HN 0.906 nan 8.230 nan 0.000 0.442 477 A N 6.404 129.309 122.820 0.142 0.000 2.258 477 A HA 0.694 5.013 4.320 -0.002 0.000 0.316 477 A C -0.436 177.271 177.584 0.205 0.000 1.279 477 A CA -0.420 51.765 52.037 0.246 0.000 0.876 477 A CB 0.216 19.328 19.000 0.186 0.000 1.170 477 A HN 0.680 nan 8.150 nan 0.000 0.520 478 I N 3.273 123.991 120.570 0.247 0.000 2.355 478 I HA 0.375 4.543 4.170 -0.002 0.000 0.288 478 I C 0.177 176.418 176.117 0.207 0.000 0.999 478 I CA -0.270 61.186 61.300 0.261 0.000 1.163 478 I CB 1.414 39.626 38.000 0.354 0.000 1.316 478 I HN 0.649 nan 8.210 nan 0.000 0.454 479 R N 5.701 126.294 120.500 0.155 0.000 2.589 479 R HA 0.723 5.062 4.340 -0.002 0.000 0.293 479 R C -1.300 175.079 176.300 0.132 0.000 0.963 479 R CA -1.069 55.068 56.100 0.061 0.000 0.905 479 R CB 2.500 32.864 30.300 0.107 0.000 1.144 479 R HN 0.364 nan 8.270 nan 0.000 0.459 480 L N 2.610 123.885 121.223 0.087 0.000 2.362 480 L HA 0.441 4.780 4.340 -0.002 0.000 0.275 480 L C -1.257 175.673 176.870 0.099 0.000 0.998 480 L CA -0.179 54.770 54.840 0.182 0.000 0.820 480 L CB 1.467 43.743 42.059 0.361 0.000 1.270 480 L HN 0.791 nan 8.230 nan 0.000 0.415 481 D N 1.949 122.416 120.400 0.111 0.000 2.798 481 D HA 0.678 5.317 4.640 -0.002 0.000 0.308 481 D C -1.329 175.050 176.300 0.132 0.000 1.187 481 D CA -0.642 53.416 54.000 0.096 0.000 1.033 481 D CB 1.589 42.423 40.800 0.058 0.000 1.445 481 D HN 0.377 nan 8.370 nan 0.000 0.550 482 S N -1.253 114.540 115.700 0.156 0.000 2.540 482 S HA 0.612 5.081 4.470 -0.002 0.000 0.275 482 S C -2.161 172.640 174.600 0.334 0.000 1.123 482 S CA -0.739 57.577 58.200 0.193 0.000 0.907 482 S CB 0.822 64.103 63.200 0.134 0.000 1.081 482 S HN 0.520 nan 8.310 nan 0.000 0.476 483 W N 4.892 126.228 121.300 0.059 0.000 3.259 483 W HA 0.361 5.022 4.660 0.001 0.000 0.331 483 W C -0.591 175.961 176.519 0.055 0.000 1.144 483 W CA -0.891 56.498 57.345 0.074 0.000 1.227 483 W CB 1.212 30.718 29.460 0.076 0.000 1.371 483 W HN 0.979 nan 8.180 nan 0.000 0.491 484 R N 4.546 124.768 120.500 -0.463 0.000 3.416 484 R HA -0.234 4.105 4.340 -0.002 0.000 0.263 484 R C -0.127 176.084 176.300 -0.149 0.000 1.053 484 R CA 1.441 57.276 56.100 -0.441 0.000 0.705 484 R CB -1.427 28.513 30.300 -0.600 0.000 1.124 484 R HN 0.658 nan 8.270 nan 0.000 0.444 485 D N -3.539 116.826 120.400 -0.058 0.000 3.077 485 D HA -0.203 4.436 4.640 -0.002 0.000 0.217 485 D C -0.106 176.212 176.300 0.030 0.000 1.162 485 D CA 1.899 55.897 54.000 -0.003 0.000 0.943 485 D CB -0.890 39.901 40.800 -0.016 0.000 1.122 485 D HN 0.651 nan 8.370 nan 0.000 0.413 486 A N 0.105 122.958 122.820 0.055 0.000 2.303 486 A HA 0.630 4.949 4.320 -0.002 0.000 0.320 486 A C 0.327 177.984 177.584 0.121 0.000 1.192 486 A CA -0.276 51.810 52.037 0.083 0.000 0.821 486 A CB 1.326 20.375 19.000 0.081 0.000 1.188 486 A HN -0.021 nan 8.150 nan 0.000 0.492 487 S N 1.317 117.086 115.700 0.115 0.000 2.513 487 S HA 0.531 4.999 4.470 -0.002 0.000 0.276 487 S C 0.114 174.800 174.600 0.143 0.000 1.254 487 S CA -0.138 58.140 58.200 0.131 0.000 1.053 487 S CB 0.976 64.248 63.200 0.121 0.000 0.958 487 S HN 0.704 nan 8.310 nan 0.000 0.491 488 T N 3.780 118.423 114.554 0.148 0.000 2.797 488 T HA 0.501 4.849 4.350 -0.002 0.000 0.279 488 T C -0.681 174.114 174.700 0.158 0.000 0.991 488 T CA -0.481 61.708 62.100 0.147 0.000 0.979 488 T CB 0.563 69.507 68.868 0.126 0.000 0.943 488 T HN 0.231 nan 8.240 nan 0.000 0.444 489 L N 4.661 125.990 121.223 0.177 0.000 2.295 489 L HA 0.561 4.900 4.340 -0.002 0.000 0.285 489 L C 0.132 177.097 176.870 0.159 0.000 1.035 489 L CA -0.586 54.358 54.840 0.173 0.000 0.806 489 L CB 1.118 43.271 42.059 0.157 0.000 1.214 489 L HN 0.716 nan 8.230 nan 0.000 0.426 490 N N 3.277 122.066 118.700 0.148 0.000 2.238 490 N HA 0.654 5.393 4.740 -0.002 0.000 0.302 490 N C -1.299 174.296 175.510 0.142 0.000 1.072 490 N CA -0.575 52.553 53.050 0.130 0.000 0.792 490 N CB 1.556 40.096 38.487 0.089 0.000 1.425 490 N HN 0.425 nan 8.380 nan 0.000 0.478 491 I N 1.751 122.410 120.570 0.148 0.000 2.362 491 I HA 0.387 4.555 4.170 -0.002 0.000 0.289 491 I C -0.664 175.577 176.117 0.208 0.000 0.994 491 I CA -0.940 60.457 61.300 0.162 0.000 1.158 491 I CB 1.061 39.141 38.000 0.133 0.000 1.315 491 I HN 0.466 nan 8.210 nan 0.000 0.451 492 I N 7.568 128.242 120.570 0.173 0.000 2.392 492 I HA 0.413 4.581 4.170 -0.002 0.000 0.295 492 I C -0.466 175.765 176.117 0.190 0.000 0.985 492 I CA -0.391 61.011 61.300 0.169 0.000 1.221 492 I CB 1.056 39.101 38.000 0.076 0.000 1.366 492 I HN 0.461 nan 8.210 nan 0.000 0.467 493 Y N 3.085 123.384 120.300 -0.002 0.000 2.655 493 Y HA 0.536 5.084 4.550 -0.002 0.000 0.336 493 Y C -1.203 174.702 175.900 0.009 0.000 1.154 493 Y CA -1.276 56.801 58.100 -0.039 0.000 1.055 493 Y CB 1.228 39.649 38.460 -0.065 0.000 1.295 493 Y HN 0.483 nan 8.280 nan 0.000 0.465 494 N N 1.590 120.314 118.700 0.040 0.000 2.421 494 N HA 0.079 4.818 4.740 -0.002 0.000 0.285 494 N C -0.316 175.221 175.510 0.044 0.000 1.027 494 N CA -0.090 52.912 53.050 -0.080 0.000 0.918 494 N CB 1.400 39.848 38.487 -0.065 0.000 1.152 494 N HN 0.975 nan 8.380 nan 0.000 0.485 495 D N 2.872 123.210 120.400 -0.103 0.000 2.363 495 D HA -0.031 4.608 4.640 -0.002 0.000 0.226 495 D C 1.232 177.584 176.300 0.086 0.000 1.020 495 D CA 0.217 54.253 54.000 0.061 0.000 0.892 495 D CB -0.048 40.731 40.800 -0.035 0.000 0.900 495 D HN 0.443 nan 8.370 nan 0.000 0.531 496 A N 0.624 123.467 122.820 0.038 0.000 2.014 496 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 496 A C 1.811 179.418 177.584 0.038 0.000 1.163 496 A CA 1.115 53.169 52.037 0.029 0.000 0.652 496 A CB -0.571 18.432 19.000 0.006 0.000 0.808 496 A HN 0.361 nan 8.150 nan 0.000 0.449 497 N N -2.810 115.916 118.700 0.042 0.000 2.414 497 N HA 0.214 4.953 4.740 -0.002 0.000 0.177 497 N C -0.725 174.525 175.510 -0.433 0.000 1.062 497 N CA 0.288 53.256 53.050 -0.137 0.000 0.890 497 N CB 0.335 38.678 38.487 -0.240 0.000 1.070 497 N HN 0.510 nan 8.380 nan 0.000 0.454 498 Y N -0.304 120.099 120.300 0.172 0.000 2.588 498 Y HA 0.313 4.862 4.550 -0.002 0.000 0.343 498 Y C 0.097 176.066 175.900 0.114 0.000 1.065 498 Y CA -1.545 56.608 58.100 0.089 0.000 1.038 498 Y CB 1.255 39.671 38.460 -0.073 0.000 1.297 498 Y HN -0.203 nan 8.280 nan 0.000 0.467 499 T N -2.776 111.900 114.554 0.203 0.000 2.899 499 T HA 0.175 4.524 4.350 -0.002 0.000 0.284 499 T C 0.890 175.630 174.700 0.068 0.000 1.004 499 T CA -0.524 61.665 62.100 0.149 0.000 1.043 499 T CB 1.560 70.487 68.868 0.098 0.000 1.013 499 T HN 0.893 nan 8.240 nan 0.000 0.518 500 E N 0.995 121.272 120.200 0.128 0.000 2.110 500 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 500 E C 2.285 178.889 176.600 0.006 0.000 0.988 500 E CA 1.165 57.618 56.400 0.088 0.000 0.804 500 E CB -0.491 29.316 29.700 0.178 0.000 0.745 500 E HN 0.841 nan 8.360 nan 0.000 0.458 501 A N 1.841 124.682 122.820 0.036 0.000 1.908 501 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 501 A C 2.008 179.607 177.584 0.025 0.000 1.181 501 A CA 1.954 54.011 52.037 0.033 0.000 0.627 501 A CB -0.748 18.279 19.000 0.045 0.000 0.818 501 A HN 0.577 nan 8.150 nan 0.000 0.445 502 E N -0.233 119.982 120.200 0.026 0.000 2.150 502 E HA -0.104 4.244 4.350 -0.002 0.000 0.193 502 E C 1.669 178.254 176.600 -0.026 0.000 0.985 502 E CA 1.456 57.882 56.400 0.042 0.000 0.814 502 E CB -0.497 29.265 29.700 0.102 0.000 0.752 502 E HN 0.305 nan 8.360 nan 0.000 0.466 503 V N 1.520 121.338 119.914 -0.160 0.000 2.358 503 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 503 V C 2.497 178.556 176.094 -0.057 0.000 1.047 503 V CA 2.109 64.264 62.300 -0.241 0.000 1.035 503 V CB -0.683 30.776 31.823 -0.606 0.000 0.658 503 V HN 0.261 nan 8.190 nan 0.000 0.452 504 Q N 0.072 119.851 119.800 -0.034 0.000 2.096 504 Q HA -0.244 4.095 4.340 -0.002 0.000 0.204 504 Q C 2.540 178.555 176.000 0.025 0.000 0.982 504 Q CA 2.213 58.026 55.803 0.017 0.000 0.850 504 Q CB -0.325 28.431 28.738 0.031 0.000 0.901 504 Q HN 0.532 nan 8.270 nan 0.000 0.422 505 K N 0.033 120.457 120.400 0.041 0.000 2.026 505 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 505 K C 1.927 178.575 176.600 0.081 0.000 1.048 505 K CA 1.429 57.750 56.287 0.057 0.000 0.929 505 K CB -0.744 31.811 32.500 0.091 0.000 0.713 505 K HN 0.480 nan 8.250 nan 0.000 0.439 506 Y N 0.567 120.847 120.300 -0.034 0.000 2.145 506 Y HA -0.055 4.494 4.550 -0.002 0.000 0.286 506 Y C 2.049 177.932 175.900 -0.029 0.000 1.145 506 Y CA 1.840 59.916 58.100 -0.039 0.000 1.148 506 Y CB -0.633 37.754 38.460 -0.123 0.000 0.981 506 Y HN 0.207 nan 8.280 nan 0.000 0.507 507 L N 0.493 121.693 121.223 -0.038 0.000 2.042 507 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 507 L C 2.126 178.894 176.870 -0.169 0.000 1.076 507 L CA 1.920 56.699 54.840 -0.102 0.000 0.749 507 L CB -1.017 41.044 42.059 0.003 0.000 0.893 507 L HN 0.248 nan 8.230 nan 0.000 0.432 508 Q N -0.924 118.795 119.800 -0.134 0.000 2.124 508 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 508 Q C 2.522 178.373 176.000 -0.249 0.000 0.977 508 Q CA 1.587 57.277 55.803 -0.189 0.000 0.850 508 Q CB -0.695 27.968 28.738 -0.125 0.000 0.901 508 Q HN 0.637 nan 8.270 nan 0.000 0.429 509 S N 0.245 115.820 115.700 -0.207 0.000 2.356 509 S HA -0.095 4.374 4.470 -0.002 0.000 0.223 509 S C 2.005 176.540 174.600 -0.108 0.000 1.032 509 S CA 0.754 58.854 58.200 -0.167 0.000 1.005 509 S CB -0.138 63.081 63.200 0.032 0.000 0.867 509 S HN 0.320 nan 8.310 nan 0.000 0.449 510 I N 1.024 121.485 120.570 -0.181 0.000 2.163 510 I HA -0.153 4.016 4.170 -0.002 0.000 0.243 510 I C 2.325 178.403 176.117 -0.066 0.000 1.085 510 I CA 1.100 62.336 61.300 -0.106 0.000 1.347 510 I CB -0.487 37.372 38.000 -0.235 0.000 1.044 510 I HN 0.187 nan 8.210 nan 0.000 0.408 511 V N 0.604 120.414 119.914 -0.174 0.000 2.287 511 V HA -0.325 3.793 4.120 -0.002 0.000 0.248 511 V C 2.497 178.506 176.094 -0.143 0.000 1.053 511 V CA 2.205 64.381 62.300 -0.208 0.000 1.027 511 V CB -0.669 30.872 31.823 -0.470 0.000 0.646 511 V HN 0.488 nan 8.190 nan 0.000 0.447 512 E N -0.408 119.668 120.200 -0.206 0.000 2.085 512 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 512 E C 2.105 178.675 176.600 -0.051 0.000 0.994 512 E CA 1.725 57.991 56.400 -0.223 0.000 0.801 512 E CB -0.153 29.217 29.700 -0.550 0.000 0.743 512 E HN 0.561 nan 8.360 nan 0.000 0.453 513 F N 0.357 120.377 119.950 0.117 0.000 2.134 513 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 513 F C 2.393 178.207 175.800 0.023 0.000 1.097 513 F CA 1.133 59.177 58.000 0.073 0.000 1.264 513 F CB -0.472 38.524 39.000 -0.007 0.000 1.001 513 F HN 0.069 nan 8.300 nan 0.000 0.479 514 M N -0.563 119.134 119.600 0.161 0.000 2.080 514 M HA -0.256 4.223 4.480 -0.002 0.000 0.260 514 M C 2.235 178.614 176.300 0.132 0.000 1.068 514 M CA 1.731 57.078 55.300 0.079 0.000 1.109 514 M CB -0.776 31.835 32.600 0.017 0.000 1.342 514 M HN 0.151 nan 8.290 nan 0.000 0.405 515 L N -0.452 120.828 121.223 0.094 0.000 2.141 515 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 515 L C 2.703 179.645 176.870 0.120 0.000 1.094 515 L CA 0.805 55.697 54.840 0.087 0.000 0.763 515 L CB -0.765 41.313 42.059 0.032 0.000 0.908 515 L HN 0.297 nan 8.230 nan 0.000 0.437 516 A N -0.759 122.154 122.820 0.155 0.000 2.125 516 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 516 A C 2.011 179.723 177.584 0.213 0.000 1.156 516 A CA 1.033 53.174 52.037 0.173 0.000 0.671 516 A CB -0.639 18.499 19.000 0.230 0.000 0.794 516 A HN 0.394 nan 8.150 nan 0.000 0.459 517 F N 0.553 120.534 119.950 0.052 0.000 2.661 517 F HA 0.153 4.678 4.527 -0.002 0.000 0.298 517 F C 1.187 176.997 175.800 0.016 0.000 1.137 517 F CA -0.096 57.920 58.000 0.026 0.000 1.454 517 F CB -0.083 38.929 39.000 0.019 0.000 1.103 517 F HN 0.061 nan 8.300 nan 0.000 0.577 518 R N 1.031 121.597 120.500 0.111 0.000 2.698 518 R HA 0.128 4.467 4.340 -0.002 0.000 0.266 518 R C 0.292 176.560 176.300 -0.053 0.000 1.026 518 R CA -0.271 55.850 56.100 0.034 0.000 1.102 518 R CB 0.338 30.669 30.300 0.050 0.000 0.978 518 R HN 0.192 nan 8.270 nan 0.000 0.436 519 L N 0.000 121.184 121.223 -0.065 0.000 2.949 519 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 519 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 519 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 519 L HN 0.000 nan 8.230 nan 0.000 0.502