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 1zy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQPIDADVT VIGSGPGGYV AAIKAAQLGF KTVCIEKNET LGGTCLNVGC DATA SEQUENCE IPSKALLNNS HYYHMAHGKD FASRGIEMSE VRLNLDKMME QKSTAVKALT DATA SEQUENCE GGIAHLFKQN KVVHVNGYGK ITGKNQVTAT KADGGTQVID TKNILIATGS DATA SEQUENCE EVTPFPGITI DEDTIVSSTG ALSLKKVPEK MVVIGAGVIG VELGSVWQRL DATA SEQUENCE GADVTAVEFL GHVGGVGIDM EISKNFQRIL QKQGFKFKLN TKVTGATKKS DATA SEQUENCE DGKIDVSIEA ASGGKAEVIT CDVLLVCIGR RPFTKNLGLE ELGIELDPRG DATA SEQUENCE RIPVNTRFQT KIPNIYAIGD VVAGPMLAHK AEDEGIICVE GMAGGAVHID DATA SEQUENCE YNCVPSVIYT HPEVAWVGKS EEQLKEEGIE YKVGKFPFAA NSRAKTNADT DATA SEQUENCE DGMVKILGQK STDRVLGAHI LGPGAGEMVN EAALALEYGA SCEDIARVCH DATA SEQUENCE AHPTLSEAFR EANLAASFGK SINF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 0.330 120.732 120.400 0.003 0.000 2.327 2 D HA -0.167 4.473 4.640 -0.000 0.000 0.205 2 D C 0.243 176.545 176.300 0.003 0.000 1.036 2 D CA 1.545 55.547 54.000 0.002 0.000 0.897 2 D CB -0.225 40.576 40.800 0.001 0.000 1.117 2 D HN 0.375 nan 8.370 nan 0.000 0.471 3 Q N 1.015 120.817 119.800 0.003 0.000 2.444 3 Q HA 0.299 4.639 4.340 -0.000 0.000 0.251 3 Q C -2.570 173.432 176.000 0.004 0.000 0.939 3 Q CA -1.683 54.122 55.803 0.003 0.000 0.740 3 Q CB 2.379 31.119 28.738 0.002 0.000 1.308 3 Q HN 0.191 nan 8.270 nan 0.000 0.461 4 P HA 0.023 nan 4.420 nan 0.000 0.260 4 P C 0.118 177.421 177.300 0.006 0.000 1.172 4 P CA 0.488 63.591 63.100 0.006 0.000 0.760 4 P CB 0.672 32.377 31.700 0.007 0.000 0.773 5 I N 2.729 123.303 120.570 0.006 0.000 2.662 5 I HA 0.171 4.340 4.170 -0.000 0.000 0.291 5 I C 0.722 176.844 176.117 0.008 0.000 1.046 5 I CA 0.035 61.338 61.300 0.006 0.000 1.361 5 I CB 0.655 38.657 38.000 0.004 0.000 1.429 5 I HN 0.197 nan 8.210 nan 0.000 0.558 6 D N 4.249 124.654 120.400 0.008 0.000 2.408 6 D HA 0.633 5.273 4.640 -0.000 0.000 0.243 6 D C -0.821 175.488 176.300 0.015 0.000 1.075 6 D CA -0.036 53.971 54.000 0.012 0.000 0.832 6 D CB 2.158 42.965 40.800 0.012 0.000 1.162 6 D HN 0.622 nan 8.370 nan 0.000 0.515 7 A N 2.469 125.301 122.820 0.020 0.000 2.475 7 A HA 0.415 4.735 4.320 -0.000 0.000 0.301 7 A C 0.392 178.002 177.584 0.043 0.000 1.059 7 A CA -0.616 51.436 52.037 0.025 0.000 0.710 7 A CB 1.693 20.699 19.000 0.010 0.000 1.288 7 A HN 0.359 nan 8.150 nan 0.000 0.408 8 D N 0.022 120.466 120.400 0.073 0.000 2.107 8 D HA 0.052 4.692 4.640 -0.000 0.000 0.204 8 D C 0.200 176.514 176.300 0.024 0.000 0.978 8 D CA 1.713 55.783 54.000 0.116 0.000 0.852 8 D CB 0.186 41.174 40.800 0.313 0.000 1.008 8 D HN 0.236 nan 8.370 nan 0.000 0.458 9 V N 1.192 121.085 119.914 -0.036 0.000 2.448 9 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 9 V C -0.351 175.692 176.094 -0.085 0.000 1.025 9 V CA -0.341 61.877 62.300 -0.138 0.000 0.859 9 V CB 1.951 33.583 31.823 -0.319 0.000 0.988 9 V HN -0.005 nan 8.190 nan 0.000 0.431 10 T N 4.734 119.253 114.554 -0.059 0.000 2.772 10 T HA 0.463 4.813 4.350 -0.000 0.000 0.288 10 T C -0.334 174.345 174.700 -0.034 0.000 0.994 10 T CA -0.316 61.763 62.100 -0.034 0.000 0.951 10 T CB 1.352 70.217 68.868 -0.004 0.000 0.933 10 T HN 0.303 nan 8.240 nan 0.000 0.447 11 V N 5.673 125.563 119.914 -0.039 0.000 2.364 11 V HA 0.387 4.507 4.120 -0.000 0.000 0.272 11 V C 0.214 176.316 176.094 0.013 0.000 1.036 11 V CA -0.753 61.532 62.300 -0.025 0.000 0.880 11 V CB 0.773 32.571 31.823 -0.041 0.000 0.991 11 V HN 0.797 nan 8.190 nan 0.000 0.460 12 I N 5.128 125.713 120.570 0.025 0.000 2.312 12 I HA 0.675 4.845 4.170 -0.000 0.000 0.291 12 I C 0.833 176.976 176.117 0.042 0.000 1.031 12 I CA 0.130 61.454 61.300 0.041 0.000 1.293 12 I CB 0.792 38.821 38.000 0.048 0.000 1.403 12 I HN 0.850 nan 8.210 nan 0.000 0.484 13 G N 4.165 112.993 108.800 0.048 0.000 2.674 13 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 13 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 13 G C -0.040 174.903 174.900 0.073 0.000 1.195 13 G CA -0.202 44.923 45.100 0.042 0.000 0.776 13 G HN 0.785 nan 8.290 nan 0.000 0.654 14 S N 0.396 116.141 115.700 0.075 0.000 2.701 14 S HA 0.585 5.055 4.470 -0.000 0.000 0.242 14 S C 1.371 176.056 174.600 0.140 0.000 1.025 14 S CA 0.978 59.255 58.200 0.129 0.000 1.016 14 S CB 0.443 63.691 63.200 0.081 0.000 0.977 14 S HN 2.115 nan 8.310 nan 0.000 0.546 15 G N 2.522 111.372 108.800 0.084 0.000 2.647 15 G HA2 0.376 4.335 3.960 -0.000 0.000 0.271 15 G HA3 0.376 4.335 3.960 -0.000 0.000 0.271 15 G C -1.453 173.491 174.900 0.074 0.000 1.300 15 G CA -1.068 44.084 45.100 0.087 0.000 0.997 15 G HN 0.162 nan 8.290 nan 0.000 0.533 16 P HA -0.193 nan 4.420 nan 0.000 0.217 16 P C 2.042 179.159 177.300 -0.304 0.000 1.158 16 P CA 2.191 65.179 63.100 -0.186 0.000 0.887 16 P CB -0.105 31.538 31.700 -0.094 0.000 0.792 17 G N -0.742 107.955 108.800 -0.170 0.000 2.453 17 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 17 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 17 G C 1.839 176.637 174.900 -0.170 0.000 1.201 17 G CA 1.072 46.067 45.100 -0.175 0.000 0.784 17 G HN 0.384 nan 8.290 nan 0.000 0.545 18 G N 0.367 109.118 108.800 -0.081 0.000 2.421 18 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 18 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 18 G C 1.749 176.690 174.900 0.069 0.000 1.171 18 G CA 1.464 46.559 45.100 -0.008 0.000 0.775 18 G HN 0.632 nan 8.290 nan 0.000 0.543 19 Y N 1.387 121.734 120.300 0.079 0.000 2.293 19 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 19 Y C 2.450 178.443 175.900 0.155 0.000 1.137 19 Y CA 1.121 59.336 58.100 0.191 0.000 1.202 19 Y CB -0.980 37.522 38.460 0.071 0.000 0.990 19 Y HN 0.174 nan 8.280 nan 0.000 0.537 20 V N 0.809 120.473 119.914 -0.416 0.000 2.548 20 V HA 0.041 4.161 4.120 -0.000 0.000 0.249 20 V C 2.302 178.344 176.094 -0.086 0.000 1.055 20 V CA 1.659 63.828 62.300 -0.219 0.000 1.065 20 V CB -1.100 30.515 31.823 -0.346 0.000 0.681 20 V HN 0.503 nan 8.190 nan 0.000 0.462 21 A N 0.490 123.243 122.820 -0.113 0.000 1.929 21 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 21 A C 2.508 180.043 177.584 -0.081 0.000 1.176 21 A CA 1.979 53.945 52.037 -0.118 0.000 0.628 21 A CB -1.036 17.872 19.000 -0.153 0.000 0.816 21 A HN 0.971 nan 8.150 nan 0.000 0.444 22 A N 0.163 122.965 122.820 -0.031 0.000 1.858 22 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 22 A C 2.120 179.689 177.584 -0.025 0.000 1.190 22 A CA 1.569 53.569 52.037 -0.062 0.000 0.617 22 A CB -0.653 18.290 19.000 -0.095 0.000 0.827 22 A HN 0.470 nan 8.150 nan 0.000 0.443 23 I N -0.799 119.827 120.570 0.093 0.000 2.286 23 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 23 I C 2.563 178.721 176.117 0.069 0.000 1.115 23 I CA 1.332 62.704 61.300 0.120 0.000 1.392 23 I CB -0.199 37.936 38.000 0.225 0.000 1.065 23 I HN 0.215 nan 8.210 nan 0.000 0.418 24 K N 1.126 121.549 120.400 0.039 0.000 2.148 24 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 24 K C 2.103 178.741 176.600 0.062 0.000 1.050 24 K CA 1.427 57.732 56.287 0.030 0.000 0.942 24 K CB -0.120 32.374 32.500 -0.010 0.000 0.724 24 K HN 0.298 nan 8.250 nan 0.000 0.446 25 A N 0.947 123.786 122.820 0.032 0.000 1.898 25 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 25 A C 2.358 180.106 177.584 0.274 0.000 1.181 25 A CA 1.852 53.952 52.037 0.105 0.000 0.620 25 A CB -0.608 18.301 19.000 -0.151 0.000 0.819 25 A HN 0.325 nan 8.150 nan 0.000 0.442 26 A N -0.275 122.613 122.820 0.113 0.000 1.859 26 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 26 A C 2.072 179.697 177.584 0.069 0.000 1.198 26 A CA 1.816 53.901 52.037 0.080 0.000 0.629 26 A CB -0.874 18.143 19.000 0.028 0.000 0.830 26 A HN 0.635 nan 8.150 nan 0.000 0.446 27 Q N -0.646 119.192 119.800 0.063 0.000 2.308 27 Q HA -0.132 4.208 4.340 -0.000 0.000 0.209 27 Q C 1.588 177.608 176.000 0.033 0.000 0.985 27 Q CA 1.259 57.087 55.803 0.043 0.000 0.881 27 Q CB -0.365 28.398 28.738 0.043 0.000 0.917 27 Q HN 0.705 nan 8.270 nan 0.000 0.443 28 L N -0.932 120.333 121.223 0.070 0.000 2.592 28 L HA 0.191 4.531 4.340 -0.000 0.000 0.227 28 L C 0.801 177.578 176.870 -0.155 0.000 1.127 28 L CA 0.187 55.034 54.840 0.012 0.000 0.884 28 L CB 0.163 42.302 42.059 0.134 0.000 1.065 28 L HN 0.276 nan 8.230 nan 0.000 0.457 29 G N 0.457 109.192 108.800 -0.109 0.000 2.370 29 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 29 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 29 G C -0.451 174.254 174.900 -0.325 0.000 1.122 29 G CA -0.545 44.442 45.100 -0.188 0.000 0.963 29 G HN 0.117 nan 8.290 nan 0.000 0.500 30 F N -0.042 119.888 119.950 -0.034 0.000 2.507 30 F HA 0.512 5.039 4.527 -0.000 0.000 0.325 30 F C 0.770 176.544 175.800 -0.042 0.000 1.116 30 F CA -1.197 56.781 58.000 -0.037 0.000 0.930 30 F CB 1.791 40.762 39.000 -0.048 0.000 1.146 30 F HN -0.125 nan 8.300 nan 0.000 0.447 31 K N 3.071 123.557 120.400 0.144 0.000 2.245 31 K HA 0.130 4.450 4.320 -0.000 0.000 0.281 31 K C -0.492 176.144 176.600 0.061 0.000 1.079 31 K CA 0.229 56.557 56.287 0.068 0.000 1.000 31 K CB 0.051 32.576 32.500 0.042 0.000 1.038 31 K HN 0.637 nan 8.250 nan 0.000 0.430 32 T N 1.918 116.484 114.554 0.020 0.000 2.867 32 T HA 0.298 4.648 4.350 -0.000 0.000 0.282 32 T C -0.587 174.063 174.700 -0.082 0.000 1.000 32 T CA -0.631 61.445 62.100 -0.041 0.000 1.042 32 T CB 1.701 70.527 68.868 -0.071 0.000 0.973 32 T HN 0.379 nan 8.240 nan 0.000 0.465 33 V N 2.071 121.935 119.914 -0.083 0.000 2.823 33 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 33 V C -0.927 175.109 176.094 -0.097 0.000 1.072 33 V CA -0.856 61.390 62.300 -0.090 0.000 0.937 33 V CB 1.566 33.367 31.823 -0.038 0.000 1.013 33 V HN 1.087 nan 8.190 nan 0.000 0.430 34 C N 7.397 126.634 119.300 -0.105 0.000 2.369 34 C HA 0.692 5.152 4.460 -0.000 0.000 0.322 34 C C -0.339 174.723 174.990 0.120 0.000 1.258 34 C CA -0.688 58.316 59.018 -0.024 0.000 1.487 34 C CB -0.396 27.294 27.740 -0.083 0.000 2.165 34 C HN 0.887 nan 8.230 nan 0.000 0.483 35 I N 4.903 125.542 120.570 0.114 0.000 2.353 35 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 35 I C -0.231 175.977 176.117 0.153 0.000 0.992 35 I CA 0.171 61.555 61.300 0.140 0.000 1.268 35 I CB 1.503 39.552 38.000 0.082 0.000 1.387 35 I HN 0.705 nan 8.210 nan 0.000 0.478 36 E N 5.989 126.311 120.200 0.203 0.000 2.292 36 E HA 0.240 4.590 4.350 -0.000 0.000 0.272 36 E C 0.221 176.879 176.600 0.096 0.000 0.881 36 E CA -0.865 55.613 56.400 0.130 0.000 0.754 36 E CB 1.692 31.477 29.700 0.140 0.000 1.201 36 E HN 0.565 nan 8.360 nan 0.000 0.425 37 K N 3.085 123.482 120.400 -0.006 0.000 2.148 37 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 37 K C -0.071 176.541 176.600 0.020 0.000 1.050 37 K CA 0.675 56.947 56.287 -0.025 0.000 0.942 37 K CB -0.210 32.169 32.500 -0.203 0.000 0.724 37 K HN 0.436 nan 8.250 nan 0.000 0.446 38 N N 0.813 119.520 118.700 0.012 0.000 2.408 38 N HA -0.035 4.705 4.740 -0.000 0.000 0.260 38 N C 0.543 176.086 175.510 0.055 0.000 1.242 38 N CA -0.364 52.698 53.050 0.020 0.000 0.959 38 N CB 1.012 39.494 38.487 -0.010 0.000 1.201 38 N HN 0.158 nan 8.380 nan 0.000 0.511 39 E N -0.023 120.201 120.200 0.039 0.000 2.017 39 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 39 E C 0.241 176.875 176.600 0.056 0.000 0.997 39 E CA 1.292 57.721 56.400 0.049 0.000 0.804 39 E CB -0.058 29.658 29.700 0.028 0.000 0.757 39 E HN 0.700 nan 8.360 nan 0.000 0.448 40 T N -1.677 112.886 114.554 0.014 0.000 2.927 40 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 40 T C 0.604 175.270 174.700 -0.056 0.000 0.998 40 T CA -0.942 61.145 62.100 -0.022 0.000 1.019 40 T CB 0.986 69.829 68.868 -0.042 0.000 1.061 40 T HN 0.099 nan 8.240 nan 0.000 0.518 41 L N 0.387 121.529 121.223 -0.135 0.000 2.642 41 L HA 0.639 4.979 4.340 -0.000 0.000 0.229 41 L C 1.879 178.663 176.870 -0.144 0.000 1.179 41 L CA -0.426 54.306 54.840 -0.179 0.000 0.834 41 L CB -0.203 41.643 42.059 -0.356 0.000 1.515 41 L HN 1.086 nan 8.230 nan 0.000 0.512 42 G N -1.361 107.368 108.800 -0.119 0.000 2.195 42 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.224 42 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.224 42 G C 0.695 175.602 174.900 0.012 0.000 0.990 42 G CA 0.115 45.184 45.100 -0.052 0.000 0.639 42 G HN 1.382 nan 8.290 nan 0.000 0.514 43 G N -0.592 108.204 108.800 -0.006 0.000 2.582 43 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.300 43 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.300 43 G C 1.441 176.325 174.900 -0.027 0.000 1.300 43 G CA 2.668 47.759 45.100 -0.014 0.000 0.959 43 G HN 2.074 nan 8.290 nan 0.000 0.548 44 T N -2.232 112.304 114.554 -0.031 0.000 3.014 44 T HA -0.011 4.339 4.350 -0.000 0.000 0.263 44 T C 2.514 177.201 174.700 -0.022 0.000 1.078 44 T CA 2.277 64.355 62.100 -0.036 0.000 1.135 44 T CB -0.655 68.184 68.868 -0.047 0.000 0.895 44 T HN 1.351 nan 8.240 nan 0.000 0.480 45 C N 0.925 120.219 119.300 -0.010 0.000 2.398 45 C HA 0.016 4.476 4.460 -0.000 0.000 0.276 45 C C 2.454 177.436 174.990 -0.014 0.000 1.222 45 C CA 1.119 60.133 59.018 -0.006 0.000 1.746 45 C CB -1.564 26.182 27.740 0.010 0.000 2.039 45 C HN 0.629 nan 8.230 nan 0.000 0.470 46 L N 1.181 122.398 121.223 -0.011 0.000 2.209 46 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 46 L C 1.982 178.830 176.870 -0.036 0.000 1.094 46 L CA 1.871 56.696 54.840 -0.026 0.000 0.790 46 L CB -1.194 40.846 42.059 -0.031 0.000 0.932 46 L HN 0.427 nan 8.230 nan 0.000 0.447 47 N N -0.883 117.796 118.700 -0.034 0.000 2.454 47 N HA 0.081 4.821 4.740 -0.000 0.000 0.177 47 N C 0.968 176.462 175.510 -0.027 0.000 1.049 47 N CA 1.334 54.363 53.050 -0.035 0.000 0.887 47 N CB 1.015 39.478 38.487 -0.039 0.000 1.095 47 N HN 0.353 nan 8.380 nan 0.000 0.446 48 V N -3.476 116.423 119.914 -0.025 0.000 3.172 48 V HA 0.618 4.738 4.120 -0.000 0.000 0.343 48 V C 0.579 176.668 176.094 -0.009 0.000 1.429 48 V CA -0.213 62.078 62.300 -0.016 0.000 1.149 48 V CB 0.551 32.363 31.823 -0.018 0.000 1.106 48 V HN 0.098 nan 8.190 nan 0.000 0.526 49 G N -1.105 107.686 108.800 -0.015 0.000 3.359 49 G HA2 0.219 4.179 3.960 -0.000 0.000 0.187 49 G HA3 0.219 4.179 3.960 -0.000 0.000 0.187 49 G C 0.885 175.770 174.900 -0.024 0.000 1.294 49 G CA 0.564 45.658 45.100 -0.010 0.000 0.769 49 G HN 0.094 nan 8.290 nan 0.000 0.733 50 C N 0.239 119.521 119.300 -0.031 0.000 2.222 50 C HA -0.235 4.225 4.460 -0.000 0.000 0.257 50 C C 2.825 177.754 174.990 -0.101 0.000 1.093 50 C CA 1.683 60.660 59.018 -0.068 0.000 1.796 50 C CB -1.059 26.651 27.740 -0.049 0.000 1.733 50 C HN 0.410 nan 8.230 nan 0.000 0.389 51 I N 1.688 122.210 120.570 -0.079 0.000 2.163 51 I HA -0.109 4.061 4.170 -0.000 0.000 0.243 51 I C -0.185 175.887 176.117 -0.075 0.000 1.085 51 I CA 2.045 63.295 61.300 -0.083 0.000 1.347 51 I CB -3.035 34.930 38.000 -0.059 0.000 1.044 51 I HN 0.371 nan 8.210 nan 0.000 0.408 52 P HA -0.105 nan 4.420 nan 0.000 0.214 52 P C 2.014 179.282 177.300 -0.054 0.000 1.163 52 P CA 2.159 65.233 63.100 -0.044 0.000 0.883 52 P CB -0.147 31.538 31.700 -0.025 0.000 0.788 53 S N -1.534 114.134 115.700 -0.053 0.000 2.453 53 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 53 S C 1.893 176.445 174.600 -0.080 0.000 1.005 53 S CA 0.970 59.141 58.200 -0.048 0.000 0.949 53 S CB -0.652 62.539 63.200 -0.016 0.000 0.774 53 S HN -0.033 nan 8.310 nan 0.000 0.510 54 K N 2.010 122.336 120.400 -0.123 0.000 2.007 54 K HA 0.338 4.658 4.320 -0.000 0.000 0.206 54 K C 2.452 178.990 176.600 -0.104 0.000 1.047 54 K CA 1.125 57.309 56.287 -0.172 0.000 0.937 54 K CB -0.930 31.404 32.500 -0.277 0.000 0.718 54 K HN 0.375 nan 8.250 nan 0.000 0.438 55 A N 0.570 123.341 122.820 -0.082 0.000 1.917 55 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 55 A C 2.105 179.661 177.584 -0.046 0.000 1.182 55 A CA 1.678 53.687 52.037 -0.047 0.000 0.633 55 A CB -0.788 18.187 19.000 -0.042 0.000 0.819 55 A HN 0.247 nan 8.150 nan 0.000 0.448 56 L N -0.937 120.242 121.223 -0.073 0.000 2.083 56 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 56 L C 2.417 179.217 176.870 -0.117 0.000 1.083 56 L CA 1.386 56.159 54.840 -0.111 0.000 0.752 56 L CB -0.377 41.591 42.059 -0.152 0.000 0.899 56 L HN 0.387 nan 8.230 nan 0.000 0.433 57 L N -0.968 120.204 121.223 -0.085 0.000 2.217 57 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 57 L C 2.308 179.161 176.870 -0.028 0.000 1.107 57 L CA 1.093 55.900 54.840 -0.057 0.000 0.783 57 L CB -0.647 41.401 42.059 -0.019 0.000 0.919 57 L HN 0.428 nan 8.230 nan 0.000 0.442 58 N N 0.191 118.879 118.700 -0.021 0.000 2.062 58 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 58 N C 1.572 177.109 175.510 0.044 0.000 1.042 58 N CA 1.519 54.568 53.050 -0.003 0.000 0.845 58 N CB 0.063 38.584 38.487 0.058 0.000 1.024 58 N HN 0.289 nan 8.380 nan 0.000 0.424 59 N N 0.843 119.600 118.700 0.095 0.000 2.069 59 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 59 N C 1.941 177.503 175.510 0.087 0.000 1.031 59 N CA 1.774 54.908 53.050 0.140 0.000 0.852 59 N CB -0.830 37.685 38.487 0.046 0.000 1.018 59 N HN 0.401 nan 8.380 nan 0.000 0.423 60 S N -0.083 115.609 115.700 -0.013 0.000 2.419 60 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 60 S C 1.917 176.568 174.600 0.085 0.000 1.016 60 S CA 1.229 59.415 58.200 -0.023 0.000 0.974 60 S CB -0.510 62.599 63.200 -0.152 0.000 0.786 60 S HN 0.486 nan 8.310 nan 0.000 0.492 61 H N 0.889 119.908 119.070 -0.086 0.000 2.293 61 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 61 H C 1.645 176.882 175.328 -0.151 0.000 1.082 61 H CA 2.070 58.022 56.048 -0.160 0.000 1.308 61 H CB -0.974 28.591 29.762 -0.328 0.000 1.375 61 H HN 0.470 nan 8.280 nan 0.000 0.495 62 Y N -0.788 119.367 120.300 -0.241 0.000 2.315 62 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 62 Y C 2.475 178.224 175.900 -0.251 0.000 1.154 62 Y CA 1.437 59.333 58.100 -0.339 0.000 1.229 62 Y CB -1.012 37.364 38.460 -0.140 0.000 0.980 62 Y HN 0.360 nan 8.280 nan 0.000 0.540 63 Y N 0.025 120.299 120.300 -0.044 0.000 2.145 63 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 63 Y C 2.819 178.687 175.900 -0.054 0.000 1.145 63 Y CA 2.197 60.277 58.100 -0.034 0.000 1.148 63 Y CB -0.838 37.626 38.460 0.007 0.000 0.981 63 Y HN 0.282 nan 8.280 nan 0.000 0.507 64 H N -0.608 118.365 119.070 -0.162 0.000 2.457 64 H HA -0.115 4.441 4.556 -0.000 0.000 0.294 64 H C 1.981 177.122 175.328 -0.311 0.000 1.064 64 H CA 1.956 57.864 56.048 -0.233 0.000 1.330 64 H CB -0.183 29.535 29.762 -0.074 0.000 1.395 64 H HN 0.362 nan 8.280 nan 0.000 0.541 65 M N -0.478 118.823 119.600 -0.498 0.000 2.123 65 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 65 M C 2.480 178.229 176.300 -0.918 0.000 1.069 65 M CA 1.430 56.293 55.300 -0.729 0.000 1.133 65 M CB -0.219 31.887 32.600 -0.823 0.000 1.356 65 M HN 0.526 nan 8.290 nan 0.000 0.415 66 A N -1.488 120.816 122.820 -0.861 0.000 2.016 66 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 66 A C 1.900 179.279 177.584 -0.341 0.000 1.162 66 A CA 1.240 52.894 52.037 -0.639 0.000 0.662 66 A CB -0.740 18.048 19.000 -0.354 0.000 0.812 66 A HN 0.475 nan 8.150 nan 0.000 0.450 67 H N -0.227 118.523 119.070 -0.534 0.000 2.520 67 H HA 0.161 4.717 4.556 -0.000 0.000 0.279 67 H C 1.486 176.613 175.328 -0.334 0.000 0.990 67 H CA 0.983 56.755 56.048 -0.460 0.000 1.288 67 H CB -0.243 29.067 29.762 -0.754 0.000 1.446 67 H HN 0.398 nan 8.280 nan 0.000 0.538 68 G N 0.220 108.874 108.800 -0.242 0.000 2.624 68 G HA2 0.063 4.023 3.960 -0.000 0.000 0.217 68 G HA3 0.063 4.023 3.960 -0.000 0.000 0.217 68 G C 0.871 175.679 174.900 -0.153 0.000 1.506 68 G CA -0.308 44.639 45.100 -0.255 0.000 1.072 68 G HN 0.225 nan 8.290 nan 0.000 0.568 69 K N -0.653 119.664 120.400 -0.138 0.000 2.352 69 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 69 K C 1.766 178.356 176.600 -0.018 0.000 1.038 69 K CA 0.059 56.317 56.287 -0.048 0.000 1.023 69 K CB 0.186 32.673 32.500 -0.022 0.000 0.840 69 K HN 0.473 nan 8.250 nan 0.000 0.519 70 D N 1.054 121.420 120.400 -0.056 0.000 2.087 70 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 70 D C 1.597 178.007 176.300 0.184 0.000 0.993 70 D CA 1.488 55.505 54.000 0.028 0.000 0.828 70 D CB 0.098 40.869 40.800 -0.048 0.000 0.968 70 D HN -0.036 nan 8.370 nan 0.000 0.448 71 F N 1.531 121.430 119.950 -0.086 0.000 2.031 71 F HA -0.003 4.524 4.527 -0.000 0.000 0.295 71 F C 2.751 178.520 175.800 -0.053 0.000 1.133 71 F CA 0.930 58.891 58.000 -0.066 0.000 1.188 71 F CB -1.456 37.497 39.000 -0.078 0.000 0.974 71 F HN 0.026 nan 8.300 nan 0.000 0.473 72 A N -0.371 122.532 122.820 0.138 0.000 2.054 72 A HA -0.274 4.046 4.320 -0.000 0.000 0.223 72 A C 2.266 179.868 177.584 0.030 0.000 1.169 72 A CA 2.415 54.482 52.037 0.050 0.000 0.655 72 A CB -1.175 17.840 19.000 0.025 0.000 0.812 72 A HN 0.436 nan 8.150 nan 0.000 0.462 73 S N -0.595 115.131 115.700 0.044 0.000 2.593 73 S HA 0.022 4.492 4.470 -0.000 0.000 0.217 73 S C 1.259 175.873 174.600 0.024 0.000 0.966 73 S CA 0.389 58.607 58.200 0.030 0.000 0.914 73 S CB -0.169 63.053 63.200 0.036 0.000 0.776 73 S HN 0.764 nan 8.310 nan 0.000 0.523 74 R N -0.475 120.035 120.500 0.017 0.000 2.662 74 R HA 0.518 4.858 4.340 -0.000 0.000 0.396 74 R C 1.210 177.472 176.300 -0.063 0.000 1.096 74 R CA 0.230 56.320 56.100 -0.016 0.000 1.081 74 R CB -0.397 29.899 30.300 -0.006 0.000 1.382 74 R HN 0.375 nan 8.270 nan 0.000 0.580 75 G N 1.443 110.212 108.800 -0.051 0.000 2.268 75 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.240 75 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.240 75 G C 0.147 174.989 174.900 -0.097 0.000 1.010 75 G CA 0.141 45.201 45.100 -0.067 0.000 0.618 75 G HN 0.313 nan 8.290 nan 0.000 0.516 76 I N 2.894 123.369 120.570 -0.159 0.000 2.363 76 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 76 I C 0.250 176.317 176.117 -0.083 0.000 1.075 76 I CA -0.079 61.100 61.300 -0.202 0.000 1.333 76 I CB 0.681 38.377 38.000 -0.507 0.000 1.415 76 I HN 0.329 nan 8.210 nan 0.000 0.502 77 E N 6.837 127.006 120.200 -0.052 0.000 2.224 77 E HA 0.632 4.982 4.350 -0.000 0.000 0.265 77 E C -1.260 175.332 176.600 -0.014 0.000 0.878 77 E CA -0.996 55.395 56.400 -0.016 0.000 0.759 77 E CB 2.209 31.898 29.700 -0.017 0.000 1.164 77 E HN 0.356 nan 8.360 nan 0.000 0.414 78 M N 1.841 121.439 119.600 -0.004 0.000 2.472 78 M HA 0.219 4.699 4.480 -0.000 0.000 0.331 78 M C 1.188 177.471 176.300 -0.028 0.000 1.170 78 M CA -0.330 54.962 55.300 -0.012 0.000 1.009 78 M CB 1.948 34.546 32.600 -0.003 0.000 1.672 78 M HN 0.668 nan 8.290 nan 0.000 0.453 79 S N 0.936 116.620 115.700 -0.027 0.000 2.436 79 S HA -0.105 4.365 4.470 -0.000 0.000 0.215 79 S C 0.116 174.688 174.600 -0.047 0.000 1.047 79 S CA 1.580 59.762 58.200 -0.030 0.000 1.086 79 S CB 0.026 63.213 63.200 -0.021 0.000 1.072 79 S HN 0.769 nan 8.310 nan 0.000 0.411 80 E N -0.899 119.270 120.200 -0.051 0.000 2.359 80 E HA 0.655 5.005 4.350 -0.000 0.000 0.266 80 E C -1.611 174.933 176.600 -0.094 0.000 0.920 80 E CA -0.928 55.423 56.400 -0.083 0.000 0.788 80 E CB 1.804 31.472 29.700 -0.053 0.000 1.279 80 E HN 0.037 nan 8.360 nan 0.000 0.438 81 V N 1.886 121.698 119.914 -0.169 0.000 2.340 81 V HA 0.390 4.510 4.120 -0.000 0.000 0.277 81 V C -0.586 175.502 176.094 -0.010 0.000 1.017 81 V CA -0.917 61.309 62.300 -0.124 0.000 0.820 81 V CB 0.607 32.279 31.823 -0.251 0.000 1.028 81 V HN 0.527 nan 8.190 nan 0.000 0.436 82 R N 2.561 123.107 120.500 0.077 0.000 2.528 82 R HA 0.608 4.948 4.340 -0.000 0.000 0.271 82 R C -0.542 175.891 176.300 0.221 0.000 1.056 82 R CA -0.852 55.339 56.100 0.150 0.000 1.117 82 R CB 1.716 32.065 30.300 0.081 0.000 1.085 82 R HN 0.591 nan 8.270 nan 0.000 0.530 83 L N 0.756 122.082 121.223 0.171 0.000 2.296 83 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 83 L C -0.382 176.475 176.870 -0.021 0.000 1.023 83 L CA -0.015 54.823 54.840 -0.003 0.000 0.812 83 L CB 1.143 42.996 42.059 -0.343 0.000 1.223 83 L HN 0.579 nan 8.230 nan 0.000 0.421 84 N N 4.491 123.178 118.700 -0.021 0.000 2.801 84 N HA 0.173 4.913 4.740 -0.000 0.000 0.235 84 N C 1.031 176.523 175.510 -0.029 0.000 1.069 84 N CA -0.294 52.748 53.050 -0.012 0.000 0.946 84 N CB 0.459 38.946 38.487 -0.000 0.000 1.212 84 N HN 0.906 nan 8.380 nan 0.000 0.509 85 L N 2.144 123.351 121.223 -0.027 0.000 2.129 85 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 85 L C 1.044 177.916 176.870 0.003 0.000 1.087 85 L CA 1.501 56.333 54.840 -0.014 0.000 0.757 85 L CB -0.086 41.998 42.059 0.043 0.000 0.896 85 L HN 0.690 nan 8.230 nan 0.000 0.434 86 D N -0.646 119.758 120.400 0.007 0.000 2.149 86 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 86 D C 1.946 178.245 176.300 -0.001 0.000 0.972 86 D CA 0.817 54.821 54.000 0.008 0.000 0.835 86 D CB 0.096 40.901 40.800 0.008 0.000 0.966 86 D HN 0.155 nan 8.370 nan 0.000 0.476 87 K N 1.328 121.725 120.400 -0.006 0.000 2.026 87 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 87 K C 2.163 178.754 176.600 -0.015 0.000 1.048 87 K CA 0.780 57.061 56.287 -0.009 0.000 0.929 87 K CB -0.393 32.103 32.500 -0.007 0.000 0.713 87 K HN 0.032 nan 8.250 nan 0.000 0.439 88 M N -0.525 119.059 119.600 -0.026 0.000 2.080 88 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 88 M C 1.701 177.980 176.300 -0.034 0.000 1.068 88 M CA 1.690 56.966 55.300 -0.040 0.000 1.109 88 M CB -0.062 32.490 32.600 -0.080 0.000 1.342 88 M HN 0.150 nan 8.290 nan 0.000 0.405 89 M N -0.120 119.467 119.600 -0.022 0.000 2.159 89 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 89 M C 2.091 178.385 176.300 -0.010 0.000 1.063 89 M CA 1.680 56.974 55.300 -0.009 0.000 1.110 89 M CB -1.543 31.067 32.600 0.017 0.000 1.374 89 M HN 0.480 nan 8.290 nan 0.000 0.411 90 E N -0.032 120.163 120.200 -0.009 0.000 2.153 90 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 90 E C 1.999 178.591 176.600 -0.014 0.000 0.988 90 E CA 1.008 57.402 56.400 -0.010 0.000 0.811 90 E CB 0.020 29.715 29.700 -0.009 0.000 0.746 90 E HN 0.444 nan 8.360 nan 0.000 0.466 91 Q N 1.577 121.367 119.800 -0.016 0.000 2.002 91 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 91 Q C 2.251 178.240 176.000 -0.019 0.000 0.988 91 Q CA 2.413 58.206 55.803 -0.016 0.000 0.843 91 Q CB -0.284 28.447 28.738 -0.013 0.000 0.908 91 Q HN 0.305 nan 8.270 nan 0.000 0.420 92 K N 0.098 120.485 120.400 -0.022 0.000 2.052 92 K HA -0.175 4.145 4.320 -0.000 0.000 0.215 92 K C 1.966 178.551 176.600 -0.025 0.000 1.053 92 K CA 2.518 58.789 56.287 -0.026 0.000 0.934 92 K CB -0.509 31.973 32.500 -0.029 0.000 0.717 92 K HN 0.162 nan 8.250 nan 0.000 0.450 93 S N 0.216 115.904 115.700 -0.021 0.000 2.383 93 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 93 S C 2.030 176.615 174.600 -0.026 0.000 1.026 93 S CA 1.547 59.734 58.200 -0.021 0.000 0.981 93 S CB -0.735 62.456 63.200 -0.015 0.000 0.818 93 S HN 0.466 nan 8.310 nan 0.000 0.472 94 T N 2.693 117.232 114.554 -0.025 0.000 2.759 94 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 94 T C 2.189 176.869 174.700 -0.034 0.000 1.042 94 T CA 1.317 63.400 62.100 -0.028 0.000 1.140 94 T CB -0.613 68.241 68.868 -0.025 0.000 0.864 94 T HN 0.556 nan 8.240 nan 0.000 0.455 95 A N 0.924 123.724 122.820 -0.033 0.000 1.877 95 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 95 A C 2.592 180.148 177.584 -0.046 0.000 1.186 95 A CA 1.401 53.416 52.037 -0.038 0.000 0.620 95 A CB -0.965 18.015 19.000 -0.033 0.000 0.822 95 A HN 0.357 nan 8.150 nan 0.000 0.443 96 V N 0.452 120.340 119.914 -0.044 0.000 2.295 96 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 96 V C 2.633 178.692 176.094 -0.058 0.000 1.049 96 V CA 2.168 64.438 62.300 -0.050 0.000 1.024 96 V CB -0.658 31.140 31.823 -0.042 0.000 0.648 96 V HN 0.457 nan 8.190 nan 0.000 0.447 97 K N 0.811 121.182 120.400 -0.050 0.000 2.074 97 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 97 K C 2.193 178.755 176.600 -0.064 0.000 1.048 97 K CA 2.039 58.295 56.287 -0.051 0.000 0.926 97 K CB -0.804 31.672 32.500 -0.040 0.000 0.713 97 K HN 0.448 nan 8.250 nan 0.000 0.444 98 A N 0.734 123.517 122.820 -0.063 0.000 1.933 98 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 98 A C 2.133 179.662 177.584 -0.091 0.000 1.175 98 A CA 1.092 53.085 52.037 -0.073 0.000 0.628 98 A CB -0.326 18.636 19.000 -0.063 0.000 0.814 98 A HN 0.230 nan 8.150 nan 0.000 0.444 99 L N 0.259 121.428 121.223 -0.091 0.000 2.044 99 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 99 L C 3.007 179.785 176.870 -0.154 0.000 1.075 99 L CA 2.559 57.333 54.840 -0.111 0.000 0.747 99 L CB -1.647 40.356 42.059 -0.093 0.000 0.903 99 L HN 0.658 nan 8.230 nan 0.000 0.435 100 T N -3.508 110.961 114.554 -0.142 0.000 2.788 100 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 100 T C 1.985 176.577 174.700 -0.180 0.000 1.044 100 T CA 1.137 63.132 62.100 -0.174 0.000 1.139 100 T CB -0.999 67.793 68.868 -0.126 0.000 0.867 100 T HN 0.303 nan 8.240 nan 0.000 0.454 101 G N 1.352 110.073 108.800 -0.131 0.000 2.421 101 G HA2 0.060 4.020 3.960 -0.000 0.000 0.216 101 G HA3 0.060 4.020 3.960 -0.000 0.000 0.216 101 G C 1.772 176.600 174.900 -0.120 0.000 1.171 101 G CA 0.700 45.734 45.100 -0.110 0.000 0.775 101 G HN 0.674 nan 8.290 nan 0.000 0.543 102 G N 1.124 109.838 108.800 -0.143 0.000 2.505 102 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 102 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 102 G C 1.785 176.573 174.900 -0.186 0.000 1.145 102 G CA 1.025 46.045 45.100 -0.133 0.000 0.761 102 G HN 0.459 nan 8.290 nan 0.000 0.571 103 I N 1.306 121.662 120.570 -0.357 0.000 2.202 103 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 103 I C 3.300 179.013 176.117 -0.674 0.000 1.091 103 I CA 0.934 61.847 61.300 -0.644 0.000 1.368 103 I CB -0.252 37.224 38.000 -0.873 0.000 1.058 103 I HN 0.240 nan 8.210 nan 0.000 0.410 104 A N -0.069 122.463 122.820 -0.479 0.000 1.908 104 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 104 A C 2.354 179.883 177.584 -0.091 0.000 1.181 104 A CA 1.951 53.804 52.037 -0.307 0.000 0.627 104 A CB -1.105 17.805 19.000 -0.150 0.000 0.818 104 A HN 0.547 nan 8.150 nan 0.000 0.445 105 H N -0.429 118.550 119.070 -0.151 0.000 2.423 105 H HA 0.047 4.603 4.556 -0.000 0.000 0.297 105 H C 1.886 177.193 175.328 -0.035 0.000 1.075 105 H CA 1.385 57.393 56.048 -0.067 0.000 1.342 105 H CB -0.048 29.671 29.762 -0.072 0.000 1.395 105 H HN 0.430 nan 8.280 nan 0.000 0.530 106 L N -0.156 121.045 121.223 -0.037 0.000 2.093 106 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 106 L C 2.466 179.410 176.870 0.124 0.000 1.085 106 L CA 0.514 55.353 54.840 -0.003 0.000 0.755 106 L CB -0.454 41.579 42.059 -0.042 0.000 0.904 106 L HN 0.182 nan 8.230 nan 0.000 0.435 107 F N 1.009 120.917 119.950 -0.071 0.000 2.069 107 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 107 F C 2.534 178.301 175.800 -0.055 0.000 1.113 107 F CA 1.241 59.212 58.000 -0.048 0.000 1.214 107 F CB -0.895 38.078 39.000 -0.044 0.000 0.978 107 F HN 0.024 nan 8.300 nan 0.000 0.474 108 K N -0.084 120.388 120.400 0.120 0.000 2.009 108 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 108 K C 2.018 178.594 176.600 -0.041 0.000 1.049 108 K CA 1.714 58.005 56.287 0.007 0.000 0.929 108 K CB -0.545 31.919 32.500 -0.060 0.000 0.714 108 K HN 0.318 nan 8.250 nan 0.000 0.440 109 Q N 0.579 120.312 119.800 -0.113 0.000 2.156 109 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 109 Q C 1.322 177.311 176.000 -0.019 0.000 0.995 109 Q CA 2.071 57.821 55.803 -0.089 0.000 0.877 109 Q CB -0.200 28.480 28.738 -0.096 0.000 0.920 109 Q HN 0.377 nan 8.270 nan 0.000 0.416 110 N N -0.249 118.464 118.700 0.021 0.000 2.353 110 N HA 0.009 4.749 4.740 -0.000 0.000 0.185 110 N C -0.412 175.101 175.510 0.006 0.000 1.098 110 N CA 0.069 53.135 53.050 0.026 0.000 0.872 110 N CB 0.505 39.026 38.487 0.057 0.000 0.970 110 N HN 0.027 nan 8.380 nan 0.000 0.467 111 K N 0.500 120.900 120.400 0.000 0.000 3.200 111 K HA -0.141 4.179 4.320 -0.000 0.000 0.272 111 K C -1.189 175.382 176.600 -0.049 0.000 1.150 111 K CA 0.052 56.330 56.287 -0.014 0.000 0.801 111 K CB -1.728 30.765 32.500 -0.012 0.000 1.269 111 K HN 0.015 nan 8.250 nan 0.000 0.500 112 V N 1.372 121.227 119.914 -0.098 0.000 2.686 112 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 112 V C 0.757 176.720 176.094 -0.219 0.000 1.057 112 V CA -0.625 61.510 62.300 -0.274 0.000 1.012 112 V CB 1.811 33.212 31.823 -0.703 0.000 1.006 112 V HN 0.121 nan 8.190 nan 0.000 0.477 113 V N 4.201 124.000 119.914 -0.192 0.000 2.347 113 V HA 0.277 4.397 4.120 -0.000 0.000 0.280 113 V C 0.033 176.119 176.094 -0.014 0.000 1.021 113 V CA -0.532 61.728 62.300 -0.067 0.000 0.847 113 V CB 0.957 32.756 31.823 -0.039 0.000 0.990 113 V HN 0.914 nan 8.190 nan 0.000 0.444 114 H N 4.763 123.819 119.070 -0.024 0.000 2.594 114 H HA 0.590 5.146 4.556 -0.000 0.000 0.304 114 H C -1.252 174.103 175.328 0.045 0.000 1.068 114 H CA -0.634 55.451 56.048 0.061 0.000 1.308 114 H CB 1.512 31.397 29.762 0.204 0.000 1.409 114 H HN 0.454 nan 8.280 nan 0.000 0.460 115 V N 6.384 126.310 119.914 0.020 0.000 2.398 115 V HA 0.074 4.194 4.120 -0.000 0.000 0.286 115 V C 0.296 176.292 176.094 -0.163 0.000 1.026 115 V CA -0.890 61.340 62.300 -0.115 0.000 0.868 115 V CB 1.391 33.205 31.823 -0.014 0.000 0.982 115 V HN 0.782 nan 8.190 nan 0.000 0.443 116 N N 3.212 121.763 118.700 -0.249 0.000 2.456 116 N HA 0.712 5.452 4.740 -0.000 0.000 0.288 116 N C -0.171 175.332 175.510 -0.012 0.000 1.059 116 N CA 0.713 53.688 53.050 -0.126 0.000 0.946 116 N CB 1.995 40.384 38.487 -0.163 0.000 1.150 116 N HN 1.016 nan 8.380 nan 0.000 0.479 117 G N 1.618 110.447 108.800 0.048 0.000 2.347 117 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.321 117 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.321 117 G C -2.224 172.756 174.900 0.133 0.000 1.412 117 G CA -0.880 44.273 45.100 0.088 0.000 0.990 117 G HN 0.432 nan 8.290 nan 0.000 0.637 118 Y N 2.200 122.530 120.300 0.051 0.000 2.595 118 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 118 Y C 1.073 177.007 175.900 0.056 0.000 1.025 118 Y CA -0.030 58.109 58.100 0.066 0.000 1.295 118 Y CB 0.339 38.839 38.460 0.067 0.000 1.147 118 Y HN 0.855 nan 8.280 nan 0.000 0.515 119 G N 4.634 113.585 108.800 0.253 0.000 2.606 119 G HA2 0.362 4.322 3.960 -0.000 0.000 0.252 119 G HA3 0.362 4.322 3.960 -0.000 0.000 0.252 119 G C -1.116 173.921 174.900 0.228 0.000 1.206 119 G CA -0.543 44.669 45.100 0.187 0.000 0.861 119 G HN 0.596 nan 8.290 nan 0.000 0.561 120 K N 1.018 121.501 120.400 0.139 0.000 2.582 120 K HA 0.109 4.429 4.320 -0.000 0.000 0.259 120 K C -0.723 175.917 176.600 0.066 0.000 0.973 120 K CA -0.789 55.565 56.287 0.111 0.000 0.880 120 K CB 1.242 33.801 32.500 0.097 0.000 1.310 120 K HN 0.427 nan 8.250 nan 0.000 0.443 121 I N 4.553 125.155 120.570 0.054 0.000 2.664 121 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 121 I C 1.053 177.186 176.117 0.027 0.000 1.154 121 I CA 0.672 61.994 61.300 0.038 0.000 1.402 121 I CB 0.538 38.559 38.000 0.034 0.000 1.395 121 I HN 0.753 nan 8.210 nan 0.000 0.545 122 T N 1.218 115.786 114.554 0.024 0.000 3.200 122 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 122 T C 0.252 174.961 174.700 0.014 0.000 1.009 122 T CA -0.265 61.844 62.100 0.016 0.000 0.907 122 T CB 0.531 69.409 68.868 0.016 0.000 1.120 122 T HN 0.802 nan 8.240 nan 0.000 0.534 123 G N 0.472 109.281 108.800 0.016 0.000 2.506 123 G HA2 0.429 4.389 3.960 -0.000 0.000 0.292 123 G HA3 0.429 4.389 3.960 -0.000 0.000 0.292 123 G C -0.481 174.429 174.900 0.016 0.000 1.425 123 G CA -0.960 44.148 45.100 0.014 0.000 0.788 123 G HN -0.013 nan 8.290 nan 0.000 0.490 124 K N -0.702 119.707 120.400 0.015 0.000 2.525 124 K HA 0.095 4.415 4.320 -0.000 0.000 0.192 124 K C 0.264 176.879 176.600 0.024 0.000 1.029 124 K CA 0.803 57.100 56.287 0.017 0.000 1.029 124 K CB 0.017 32.525 32.500 0.013 0.000 0.814 124 K HN 0.368 nan 8.250 nan 0.000 0.503 125 N N 0.620 119.334 118.700 0.023 0.000 2.604 125 N HA 0.052 4.792 4.740 -0.000 0.000 0.284 125 N C -1.691 173.834 175.510 0.025 0.000 1.716 125 N CA -0.305 52.761 53.050 0.027 0.000 0.859 125 N CB 1.017 39.520 38.487 0.027 0.000 1.403 125 N HN -0.018 nan 8.380 nan 0.000 0.501 126 Q N 0.833 120.648 119.800 0.025 0.000 2.468 126 Q HA 0.470 4.810 4.340 -0.000 0.000 0.263 126 Q C -2.047 173.970 176.000 0.027 0.000 0.979 126 Q CA -0.803 55.014 55.803 0.024 0.000 0.932 126 Q CB 1.893 30.643 28.738 0.020 0.000 1.462 126 Q HN 0.077 nan 8.270 nan 0.000 0.403 127 V N -0.313 119.619 119.914 0.030 0.000 2.789 127 V HA 0.804 4.924 4.120 -0.000 0.000 0.311 127 V C -0.733 175.383 176.094 0.038 0.000 1.073 127 V CA -0.458 61.865 62.300 0.037 0.000 0.921 127 V CB 1.969 33.819 31.823 0.043 0.000 1.009 127 V HN 0.732 nan 8.190 nan 0.000 0.426 128 T N 3.689 118.269 114.554 0.044 0.000 2.794 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.280 128 T C 0.027 174.765 174.700 0.063 0.000 0.987 128 T CA 0.104 62.229 62.100 0.042 0.000 0.993 128 T CB 1.425 70.312 68.868 0.032 0.000 0.939 128 T HN 1.419 nan 8.240 nan 0.000 0.449 129 A N 2.972 125.826 122.820 0.058 0.000 2.291 129 A HA 0.700 5.020 4.320 -0.000 0.000 0.311 129 A C 0.340 177.963 177.584 0.065 0.000 1.224 129 A CA -0.874 51.208 52.037 0.075 0.000 0.821 129 A CB 0.459 19.492 19.000 0.056 0.000 1.172 129 A HN 0.809 nan 8.150 nan 0.000 0.494 130 T N 0.514 115.122 114.554 0.089 0.000 2.815 130 T HA 0.602 4.952 4.350 -0.000 0.000 0.289 130 T C -0.314 174.433 174.700 0.079 0.000 1.000 130 T CA -0.777 61.362 62.100 0.065 0.000 0.958 130 T CB 0.677 69.571 68.868 0.044 0.000 0.944 130 T HN 0.469 nan 8.240 nan 0.000 0.442 131 K N 1.881 122.313 120.400 0.053 0.000 2.180 131 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 131 K C 1.428 178.055 176.600 0.045 0.000 1.014 131 K CA -0.077 56.241 56.287 0.051 0.000 0.913 131 K CB 0.292 32.810 32.500 0.029 0.000 1.008 131 K HN 0.696 nan 8.250 nan 0.000 0.490 132 A N 1.268 124.116 122.820 0.047 0.000 2.119 132 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 132 A C 1.026 178.624 177.584 0.023 0.000 1.152 132 A CA 1.541 53.601 52.037 0.038 0.000 0.708 132 A CB -0.786 18.241 19.000 0.045 0.000 0.805 132 A HN 0.914 nan 8.150 nan 0.000 0.460 133 D N -2.739 117.673 120.400 0.020 0.000 2.324 133 D HA 0.326 4.966 4.640 -0.000 0.000 0.235 133 D C 1.095 177.401 176.300 0.011 0.000 1.095 133 D CA 0.762 54.770 54.000 0.014 0.000 0.871 133 D CB -0.211 40.596 40.800 0.012 0.000 0.906 133 D HN 0.468 nan 8.370 nan 0.000 0.522 134 G N -0.746 108.062 108.800 0.013 0.000 2.179 134 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 134 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 134 G C 0.735 175.641 174.900 0.010 0.000 0.977 134 G CA -0.180 44.925 45.100 0.009 0.000 0.641 134 G HN 0.797 nan 8.290 nan 0.000 0.533 135 G N -0.652 108.155 108.800 0.012 0.000 2.630 135 G HA2 0.555 4.515 3.960 -0.000 0.000 0.236 135 G HA3 0.555 4.515 3.960 -0.000 0.000 0.236 135 G C 0.144 175.052 174.900 0.014 0.000 1.248 135 G CA 1.405 46.511 45.100 0.010 0.000 0.844 135 G HN 1.399 nan 8.290 nan 0.000 0.588 136 T N -0.553 114.008 114.554 0.011 0.000 2.894 136 T HA 0.555 4.905 4.350 -0.000 0.000 0.309 136 T C -1.562 173.145 174.700 0.012 0.000 1.208 136 T CA -0.678 61.431 62.100 0.015 0.000 1.016 136 T CB 2.163 71.040 68.868 0.014 0.000 1.192 136 T HN 0.459 nan 8.240 nan 0.000 0.491 137 Q N 2.397 122.206 119.800 0.015 0.000 2.263 137 Q HA 0.537 4.877 4.340 -0.000 0.000 0.266 137 Q C -1.614 174.396 176.000 0.016 0.000 1.002 137 Q CA -0.485 55.325 55.803 0.011 0.000 0.790 137 Q CB 2.146 30.888 28.738 0.007 0.000 1.272 137 Q HN 0.657 nan 8.270 nan 0.000 0.435 138 V N 5.276 125.198 119.914 0.014 0.000 2.398 138 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 138 V C -0.182 175.920 176.094 0.014 0.000 1.026 138 V CA -0.575 61.735 62.300 0.016 0.000 0.868 138 V CB 1.506 33.337 31.823 0.014 0.000 0.982 138 V HN 0.588 nan 8.190 nan 0.000 0.443 139 I N 3.963 124.544 120.570 0.017 0.000 2.362 139 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 139 I C -0.069 176.059 176.117 0.017 0.000 0.994 139 I CA -0.252 61.057 61.300 0.015 0.000 1.158 139 I CB 1.324 39.332 38.000 0.014 0.000 1.315 139 I HN 0.393 nan 8.210 nan 0.000 0.451 140 D N 4.726 125.136 120.400 0.016 0.000 2.393 140 D HA 0.211 4.851 4.640 -0.000 0.000 0.232 140 D C -0.070 176.243 176.300 0.020 0.000 1.192 140 D CA 0.312 54.323 54.000 0.018 0.000 0.882 140 D CB 1.268 42.077 40.800 0.016 0.000 1.038 140 D HN 0.544 nan 8.370 nan 0.000 0.499 141 T N 0.974 115.542 114.554 0.023 0.000 2.916 141 T HA 0.268 4.618 4.350 -0.000 0.000 0.292 141 T C 0.993 175.713 174.700 0.034 0.000 1.064 141 T CA -0.592 61.523 62.100 0.026 0.000 1.011 141 T CB 2.024 70.903 68.868 0.019 0.000 1.152 141 T HN 0.114 nan 8.240 nan 0.000 0.510 142 K N 0.895 121.319 120.400 0.040 0.000 2.098 142 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 142 K C 0.004 176.639 176.600 0.058 0.000 1.051 142 K CA 0.828 57.146 56.287 0.052 0.000 0.957 142 K CB 0.141 32.683 32.500 0.070 0.000 0.738 142 K HN 0.462 nan 8.250 nan 0.000 0.447 143 N N -0.747 117.977 118.700 0.040 0.000 2.262 143 N HA 0.401 5.141 4.740 -0.000 0.000 0.295 143 N C -1.410 174.126 175.510 0.043 0.000 1.161 143 N CA -0.540 52.549 53.050 0.065 0.000 0.767 143 N CB 1.992 40.498 38.487 0.032 0.000 1.499 143 N HN -0.111 nan 8.380 nan 0.000 0.476 144 I N 1.137 121.765 120.570 0.097 0.000 2.465 144 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 144 I C -0.941 175.240 176.117 0.107 0.000 1.014 144 I CA -0.765 60.577 61.300 0.069 0.000 1.093 144 I CB 2.037 40.078 38.000 0.067 0.000 1.267 144 I HN 0.203 nan 8.210 nan 0.000 0.431 145 L N 7.469 128.715 121.223 0.037 0.000 2.298 145 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 145 L C -0.707 176.188 176.870 0.041 0.000 1.013 145 L CA -0.489 54.375 54.840 0.039 0.000 0.824 145 L CB 1.049 43.065 42.059 -0.072 0.000 1.221 145 L HN 0.488 nan 8.230 nan 0.000 0.418 146 I N 5.028 125.640 120.570 0.071 0.000 2.395 146 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 146 I C 0.566 176.707 176.117 0.040 0.000 1.023 146 I CA 0.096 61.429 61.300 0.056 0.000 1.350 146 I CB 1.536 39.576 38.000 0.066 0.000 1.409 146 I HN 0.710 nan 8.210 nan 0.000 0.507 147 A N 3.379 126.220 122.820 0.035 0.000 3.176 147 A HA 0.247 4.567 4.320 -0.000 0.000 0.265 147 A C 0.863 178.475 177.584 0.046 0.000 0.936 147 A CA -0.324 51.728 52.037 0.025 0.000 1.033 147 A CB -0.394 18.604 19.000 -0.003 0.000 1.158 147 A HN 0.772 nan 8.150 nan 0.000 0.485 148 T N -3.023 111.579 114.554 0.080 0.000 3.160 148 T HA 0.395 4.745 4.350 -0.000 0.000 0.257 148 T C 1.495 176.283 174.700 0.148 0.000 1.147 148 T CA 1.179 63.358 62.100 0.132 0.000 1.064 148 T CB -0.316 68.669 68.868 0.195 0.000 0.949 148 T HN 1.995 nan 8.240 nan 0.000 0.526 149 G N 1.800 110.657 108.800 0.095 0.000 2.583 149 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.292 149 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.292 149 G C 0.109 175.075 174.900 0.109 0.000 1.203 149 G CA 0.626 45.765 45.100 0.065 0.000 0.987 149 G HN 1.585 nan 8.290 nan 0.000 0.554 150 S N -0.640 115.093 115.700 0.055 0.000 2.794 150 S HA 0.829 5.298 4.470 -0.000 0.000 0.299 150 S C -0.707 173.891 174.600 -0.003 0.000 1.179 150 S CA 0.316 58.565 58.200 0.081 0.000 0.838 150 S CB 2.410 65.640 63.200 0.051 0.000 1.206 150 S HN 1.755 nan 8.310 nan 0.000 0.523 151 E N -0.882 119.342 120.200 0.040 0.000 2.445 151 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 151 E C -1.530 175.094 176.600 0.040 0.000 1.018 151 E CA -1.321 55.075 56.400 -0.007 0.000 0.816 151 E CB 1.163 30.892 29.700 0.048 0.000 1.356 151 E HN 0.375 nan 8.360 nan 0.000 0.462 152 V N 1.614 121.547 119.914 0.032 0.000 2.599 152 V HA 0.062 4.182 4.120 -0.000 0.000 0.300 152 V C 0.147 176.286 176.094 0.075 0.000 1.034 152 V CA 0.242 62.573 62.300 0.052 0.000 1.115 152 V CB 0.765 32.615 31.823 0.045 0.000 0.934 152 V HN 0.682 nan 8.190 nan 0.000 0.485 153 T N 8.780 123.382 114.554 0.080 0.000 2.799 153 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 153 T C -2.094 172.667 174.700 0.102 0.000 0.947 153 T CA -0.405 61.746 62.100 0.086 0.000 1.141 153 T CB 0.745 69.664 68.868 0.084 0.000 0.891 153 T HN 0.590 nan 8.240 nan 0.000 0.533 154 P HA 0.417 nan 4.420 nan 0.000 0.285 154 P C -0.991 176.402 177.300 0.155 0.000 1.269 154 P CA -0.942 62.229 63.100 0.118 0.000 0.844 154 P CB 0.696 32.447 31.700 0.085 0.000 1.094 155 F N 3.063 123.021 119.950 0.014 0.000 2.404 155 F HA 0.395 4.922 4.527 -0.000 0.000 0.358 155 F C -2.137 173.666 175.800 0.004 0.000 1.120 155 F CA -2.656 55.348 58.000 0.007 0.000 1.144 155 F CB 0.559 39.564 39.000 0.009 0.000 1.133 155 F HN 0.134 nan 8.300 nan 0.000 0.495 156 P HA 0.253 nan 4.420 nan 0.000 0.266 156 P C 0.480 177.637 177.300 -0.237 0.000 1.215 156 P CA 0.948 63.896 63.100 -0.253 0.000 0.763 156 P CB 0.720 32.247 31.700 -0.290 0.000 0.806 157 G N 3.154 111.912 108.800 -0.069 0.000 2.279 157 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 157 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 157 G C 0.040 174.991 174.900 0.086 0.000 1.015 157 G CA -0.411 44.683 45.100 -0.009 0.000 0.621 157 G HN 0.499 nan 8.290 nan 0.000 0.506 158 I N 2.212 122.891 120.570 0.181 0.000 2.382 158 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 158 I C -0.138 176.063 176.117 0.139 0.000 1.002 158 I CA -0.480 60.941 61.300 0.201 0.000 1.135 158 I CB 2.062 40.248 38.000 0.309 0.000 1.288 158 I HN -0.003 nan 8.210 nan 0.000 0.448 159 T N 7.394 121.997 114.554 0.081 0.000 2.744 159 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 159 T C 0.173 174.900 174.700 0.045 0.000 0.957 159 T CA -0.251 61.883 62.100 0.058 0.000 1.002 159 T CB 0.289 69.180 68.868 0.039 0.000 0.919 159 T HN 0.252 nan 8.240 nan 0.000 0.468 160 I N 4.305 124.902 120.570 0.045 0.000 2.379 160 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 160 I C 0.888 177.016 176.117 0.018 0.000 1.063 160 I CA -0.299 61.018 61.300 0.028 0.000 1.351 160 I CB 0.879 38.898 38.000 0.032 0.000 1.410 160 I HN 0.704 nan 8.210 nan 0.000 0.505 161 D N 3.419 123.822 120.400 0.006 0.000 2.360 161 D HA -0.040 4.600 4.640 -0.000 0.000 0.210 161 D C 0.799 177.096 176.300 -0.004 0.000 1.047 161 D CA -0.073 53.928 54.000 0.002 0.000 0.854 161 D CB 0.124 40.923 40.800 -0.003 0.000 0.936 161 D HN 0.451 nan 8.370 nan 0.000 0.514 162 E N -0.985 119.210 120.200 -0.008 0.000 2.971 162 E HA -0.254 4.096 4.350 -0.000 0.000 0.278 162 E C 0.015 176.599 176.600 -0.026 0.000 1.009 162 E CA 1.191 57.583 56.400 -0.014 0.000 0.862 162 E CB -1.394 28.303 29.700 -0.005 0.000 1.436 162 E HN 0.560 nan 8.360 nan 0.000 0.434 163 D N -2.935 117.445 120.400 -0.033 0.000 3.061 163 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 163 D C 1.588 177.848 176.300 -0.067 0.000 1.572 163 D CA 1.510 55.483 54.000 -0.046 0.000 1.269 163 D CB -0.130 40.649 40.800 -0.035 0.000 1.023 163 D HN 0.123 nan 8.370 nan 0.000 0.280 164 T N -1.113 113.405 114.554 -0.061 0.000 3.057 164 T HA 0.301 4.651 4.350 -0.000 0.000 0.254 164 T C 0.970 175.627 174.700 -0.072 0.000 1.094 164 T CA 0.096 62.151 62.100 -0.076 0.000 1.088 164 T CB 0.423 69.252 68.868 -0.064 0.000 0.934 164 T HN 0.116 nan 8.240 nan 0.000 0.497 165 I N 3.149 123.688 120.570 -0.052 0.000 2.382 165 I HA 0.557 4.727 4.170 -0.000 0.000 0.286 165 I C -0.454 175.641 176.117 -0.036 0.000 1.002 165 I CA -1.216 60.057 61.300 -0.044 0.000 1.135 165 I CB 1.857 39.843 38.000 -0.023 0.000 1.288 165 I HN 0.072 nan 8.210 nan 0.000 0.448 166 V N 3.166 123.053 119.914 -0.044 0.000 3.102 166 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 166 V C -0.105 175.981 176.094 -0.014 0.000 1.135 166 V CA -0.437 61.845 62.300 -0.031 0.000 1.022 166 V CB 1.955 33.749 31.823 -0.048 0.000 1.056 166 V HN 0.768 nan 8.190 nan 0.000 0.436 167 S N 0.598 116.299 115.700 0.002 0.000 2.786 167 S HA 0.473 4.943 4.470 -0.000 0.000 0.307 167 S C 1.595 176.211 174.600 0.028 0.000 1.121 167 S CA 0.221 58.432 58.200 0.017 0.000 0.975 167 S CB 1.047 64.261 63.200 0.023 0.000 1.220 167 S HN 2.338 nan 8.310 nan 0.000 0.550 168 S N 0.950 116.673 115.700 0.039 0.000 2.407 168 S HA -0.294 4.176 4.470 -0.000 0.000 0.244 168 S C 1.991 176.621 174.600 0.050 0.000 1.077 168 S CA 2.844 61.075 58.200 0.051 0.000 1.159 168 S CB -2.362 60.865 63.200 0.044 0.000 1.045 168 S HN 1.441 nan 8.310 nan 0.000 0.438 169 T N -1.850 112.722 114.554 0.031 0.000 3.035 169 T HA 0.246 4.596 4.350 -0.000 0.000 0.268 169 T C 1.782 176.500 174.700 0.030 0.000 1.109 169 T CA 1.197 63.312 62.100 0.026 0.000 1.119 169 T CB -0.738 68.135 68.868 0.008 0.000 0.900 169 T HN 0.586 nan 8.240 nan 0.000 0.503 170 G N 0.526 109.341 108.800 0.025 0.000 2.510 170 G HA2 0.357 4.317 3.960 -0.000 0.000 0.212 170 G HA3 0.357 4.317 3.960 -0.000 0.000 0.212 170 G C 1.820 176.735 174.900 0.024 0.000 1.151 170 G CA 0.323 45.431 45.100 0.013 0.000 0.817 170 G HN 0.638 nan 8.290 nan 0.000 0.534 171 A N 0.584 123.431 122.820 0.046 0.000 2.125 171 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 171 A C 2.162 179.925 177.584 0.299 0.000 1.156 171 A CA 0.714 52.825 52.037 0.123 0.000 0.671 171 A CB -0.282 18.801 19.000 0.139 0.000 0.794 171 A HN 0.356 nan 8.150 nan 0.000 0.459 172 L N -0.839 120.493 121.223 0.181 0.000 2.554 172 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 172 L C 1.080 178.050 176.870 0.168 0.000 1.137 172 L CA 0.652 55.593 54.840 0.168 0.000 0.863 172 L CB 0.171 42.278 42.059 0.081 0.000 0.985 172 L HN 0.270 nan 8.230 nan 0.000 0.451 173 S N -0.608 115.185 115.700 0.155 0.000 2.900 173 S HA 0.206 4.676 4.470 -0.000 0.000 0.253 173 S C 0.280 174.944 174.600 0.107 0.000 1.029 173 S CA -0.563 57.707 58.200 0.118 0.000 1.096 173 S CB 0.517 63.750 63.200 0.056 0.000 1.067 173 S HN -0.014 nan 8.310 nan 0.000 0.610 174 L N 2.940 124.228 121.223 0.110 0.000 2.742 174 L HA -0.070 4.270 4.340 -0.000 0.000 0.297 174 L C 1.104 177.981 176.870 0.010 0.000 1.238 174 L CA 1.167 55.957 54.840 -0.084 0.000 0.895 174 L CB -0.049 41.670 42.059 -0.566 0.000 1.166 174 L HN 0.284 nan 8.230 nan 0.000 0.494 175 K N 3.025 123.400 120.400 -0.042 0.000 2.459 175 K HA 0.005 4.325 4.320 -0.000 0.000 0.193 175 K C 0.114 176.711 176.600 -0.004 0.000 1.030 175 K CA 0.496 56.781 56.287 -0.004 0.000 1.026 175 K CB 0.101 32.590 32.500 -0.017 0.000 0.809 175 K HN 0.622 nan 8.250 nan 0.000 0.504 176 K N -1.632 118.734 120.400 -0.057 0.000 2.579 176 K HA 0.318 4.638 4.320 -0.000 0.000 0.284 176 K C -1.201 175.315 176.600 -0.140 0.000 0.990 176 K CA -0.985 55.275 56.287 -0.045 0.000 0.880 176 K CB 1.473 33.942 32.500 -0.052 0.000 1.488 176 K HN -0.291 nan 8.250 nan 0.000 0.425 177 V N 3.061 122.963 119.914 -0.020 0.000 2.455 177 V HA 0.267 4.387 4.120 -0.000 0.000 0.273 177 V C -1.820 174.201 176.094 -0.122 0.000 1.045 177 V CA -1.213 61.067 62.300 -0.033 0.000 0.976 177 V CB 0.553 32.477 31.823 0.169 0.000 0.993 177 V HN 0.745 nan 8.190 nan 0.000 0.475 178 P HA 0.244 nan 4.420 nan 0.000 0.274 178 P C 0.553 177.789 177.300 -0.106 0.000 1.231 178 P CA -0.290 62.697 63.100 -0.188 0.000 0.790 178 P CB 1.404 32.945 31.700 -0.266 0.000 0.951 179 E N 0.637 120.787 120.200 -0.083 0.000 2.021 179 E HA -0.031 4.319 4.350 -0.000 0.000 0.189 179 E C 0.554 177.116 176.600 -0.064 0.000 0.980 179 E CA 1.048 57.415 56.400 -0.056 0.000 0.803 179 E CB 0.110 29.783 29.700 -0.045 0.000 0.766 179 E HN 0.411 nan 8.360 nan 0.000 0.449 180 K N 0.205 120.561 120.400 -0.075 0.000 2.238 180 K HA 0.555 4.875 4.320 -0.000 0.000 0.239 180 K C -0.434 176.103 176.600 -0.105 0.000 0.987 180 K CA -0.560 55.679 56.287 -0.080 0.000 0.857 180 K CB 2.153 34.615 32.500 -0.064 0.000 1.154 180 K HN 0.004 nan 8.250 nan 0.000 0.439 181 M N 1.557 121.090 119.600 -0.112 0.000 2.342 181 M HA 0.120 4.600 4.480 -0.000 0.000 0.276 181 M C -1.849 174.380 176.300 -0.118 0.000 1.054 181 M CA -0.709 54.514 55.300 -0.130 0.000 0.930 181 M CB 1.413 33.917 32.600 -0.160 0.000 1.929 181 M HN 0.345 nan 8.290 nan 0.000 0.492 182 V N 2.144 121.999 119.914 -0.099 0.000 2.667 182 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 182 V C -0.998 175.054 176.094 -0.069 0.000 1.048 182 V CA -0.629 61.624 62.300 -0.079 0.000 0.928 182 V CB 1.778 33.561 31.823 -0.066 0.000 1.004 182 V HN 0.613 nan 8.190 nan 0.000 0.444 183 V N 5.078 124.968 119.914 -0.040 0.000 2.349 183 V HA 0.442 4.562 4.120 -0.000 0.000 0.284 183 V C -0.138 175.942 176.094 -0.022 0.000 1.014 183 V CA -0.273 62.019 62.300 -0.014 0.000 0.826 183 V CB 1.092 32.948 31.823 0.056 0.000 1.009 183 V HN 0.823 nan 8.190 nan 0.000 0.431 184 I N 5.014 125.535 120.570 -0.081 0.000 2.406 184 I HA 0.581 4.751 4.170 -0.000 0.000 0.293 184 I C 0.942 177.038 176.117 -0.034 0.000 1.101 184 I CA 1.037 62.271 61.300 -0.109 0.000 1.334 184 I CB 0.460 38.282 38.000 -0.297 0.000 1.421 184 I HN 0.888 nan 8.210 nan 0.000 0.513 185 G N 4.661 113.478 108.800 0.028 0.000 3.226 185 G HA2 0.219 4.179 3.960 -0.000 0.000 0.685 185 G HA3 0.219 4.179 3.960 -0.000 0.000 0.685 185 G C -0.504 174.460 174.900 0.106 0.000 1.207 185 G CA -0.477 44.665 45.100 0.070 0.000 0.877 185 G HN 0.874 nan 8.290 nan 0.000 0.585 186 A N 1.646 124.538 122.820 0.120 0.000 3.213 186 A HA 0.805 5.125 4.320 -0.000 0.000 0.308 186 A C 1.196 178.880 177.584 0.167 0.000 1.177 186 A CA 0.948 53.084 52.037 0.164 0.000 1.010 186 A CB -0.148 18.970 19.000 0.198 0.000 1.092 186 A HN 2.059 nan 8.150 nan 0.000 0.583 187 G N -0.946 107.951 108.800 0.163 0.000 2.532 187 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 187 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 187 G C 1.270 176.295 174.900 0.209 0.000 1.349 187 G CA 0.199 45.406 45.100 0.179 0.000 1.038 187 G HN 0.843 nan 8.290 nan 0.000 0.518 188 V N -1.410 118.629 119.914 0.208 0.000 2.332 188 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 188 V C 2.548 178.756 176.094 0.189 0.000 1.055 188 V CA 1.791 64.216 62.300 0.209 0.000 1.038 188 V CB -0.847 31.082 31.823 0.176 0.000 0.651 188 V HN 0.427 nan 8.190 nan 0.000 0.450 189 I N 2.326 122.989 120.570 0.156 0.000 2.163 189 I HA 0.021 4.191 4.170 -0.000 0.000 0.240 189 I C 2.803 179.013 176.117 0.155 0.000 1.081 189 I CA 1.853 63.234 61.300 0.136 0.000 1.353 189 I CB -1.440 36.624 38.000 0.106 0.000 1.054 189 I HN 0.353 nan 8.210 nan 0.000 0.407 190 G N -0.093 108.803 108.800 0.159 0.000 2.480 190 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.216 190 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.216 190 G C 1.837 176.879 174.900 0.236 0.000 1.200 190 G CA 1.182 46.384 45.100 0.170 0.000 0.782 190 G HN 0.269 nan 8.290 nan 0.000 0.554 191 V N 0.810 120.884 119.914 0.267 0.000 2.282 191 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 191 V C 2.756 179.070 176.094 0.367 0.000 1.057 191 V CA 2.524 65.028 62.300 0.340 0.000 1.032 191 V CB -0.588 31.434 31.823 0.332 0.000 0.645 191 V HN 0.509 nan 8.190 nan 0.000 0.447 192 E N -0.493 119.876 120.200 0.281 0.000 2.033 192 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 192 E C 2.113 178.814 176.600 0.169 0.000 1.011 192 E CA 1.670 58.202 56.400 0.221 0.000 0.815 192 E CB -0.249 29.558 29.700 0.179 0.000 0.755 192 E HN 0.355 nan 8.360 nan 0.000 0.451 193 L N 0.029 121.352 121.223 0.166 0.000 2.093 193 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 193 L C 2.389 179.365 176.870 0.176 0.000 1.085 193 L CA 1.780 56.710 54.840 0.150 0.000 0.755 193 L CB -1.051 41.111 42.059 0.173 0.000 0.904 193 L HN 0.168 nan 8.230 nan 0.000 0.435 194 G N -2.069 106.840 108.800 0.180 0.000 2.408 194 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 194 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 194 G C 1.876 176.720 174.900 -0.093 0.000 1.150 194 G CA 0.972 46.096 45.100 0.039 0.000 0.776 194 G HN 0.382 nan 8.290 nan 0.000 0.542 195 S N -0.498 115.246 115.700 0.074 0.000 2.382 195 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 195 S C 2.541 177.109 174.600 -0.054 0.000 1.027 195 S CA 1.277 59.506 58.200 0.049 0.000 0.991 195 S CB -0.258 63.062 63.200 0.199 0.000 0.823 195 S HN 0.135 nan 8.310 nan 0.000 0.469 196 V N 0.101 119.961 119.914 -0.089 0.000 2.255 196 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 196 V C 1.942 177.814 176.094 -0.371 0.000 1.051 196 V CA 2.093 64.226 62.300 -0.277 0.000 1.018 196 V CB -0.817 30.729 31.823 -0.462 0.000 0.641 196 V HN 0.684 nan 8.190 nan 0.000 0.445 197 W N -0.850 120.394 121.300 -0.093 0.000 2.518 197 W HA -0.055 4.605 4.660 -0.000 0.000 0.273 197 W C 2.601 179.034 176.519 -0.143 0.000 1.247 197 W CA 0.757 58.034 57.345 -0.113 0.000 1.288 197 W CB -0.286 29.103 29.460 -0.120 0.000 1.107 197 W HN 0.160 nan 8.180 nan 0.000 0.586 198 Q N 1.363 121.149 119.800 -0.023 0.000 2.002 198 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 198 Q C 2.016 177.972 176.000 -0.074 0.000 0.988 198 Q CA 1.675 57.402 55.803 -0.128 0.000 0.843 198 Q CB -0.439 28.124 28.738 -0.293 0.000 0.908 198 Q HN 0.300 nan 8.270 nan 0.000 0.420 199 R N -0.261 120.185 120.500 -0.089 0.000 2.261 199 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 199 R C 1.901 178.253 176.300 0.088 0.000 1.141 199 R CA 0.673 56.737 56.100 -0.059 0.000 1.001 199 R CB -0.011 30.259 30.300 -0.050 0.000 0.866 199 R HN 0.167 nan 8.270 nan 0.000 0.468 200 L N -2.143 119.108 121.223 0.048 0.000 2.463 200 L HA 0.235 4.575 4.340 -0.000 0.000 0.219 200 L C 1.405 178.346 176.870 0.118 0.000 1.088 200 L CA 1.324 56.197 54.840 0.055 0.000 0.849 200 L CB 0.715 42.721 42.059 -0.088 0.000 1.012 200 L HN 0.357 nan 8.230 nan 0.000 0.468 201 G N -1.913 106.935 108.800 0.081 0.000 2.870 201 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 201 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 201 G C 0.300 175.216 174.900 0.026 0.000 0.973 201 G CA -0.150 44.979 45.100 0.048 0.000 0.807 201 G HN 0.437 nan 8.290 nan 0.000 0.573 202 A N 0.677 123.518 122.820 0.036 0.000 2.354 202 A HA 0.569 4.889 4.320 -0.000 0.000 0.269 202 A C -0.029 177.515 177.584 -0.066 0.000 1.109 202 A CA 0.222 52.255 52.037 -0.006 0.000 0.800 202 A CB 0.662 19.679 19.000 0.028 0.000 1.045 202 A HN 0.322 nan 8.150 nan 0.000 0.489 203 D N 2.353 122.706 120.400 -0.079 0.000 2.339 203 D HA 0.373 5.013 4.640 -0.000 0.000 0.241 203 D C -0.741 175.467 176.300 -0.153 0.000 1.183 203 D CA 0.019 53.958 54.000 -0.102 0.000 0.859 203 D CB 0.775 41.535 40.800 -0.067 0.000 1.067 203 D HN 0.132 nan 8.370 nan 0.000 0.484 204 V N 3.361 123.123 119.914 -0.254 0.000 2.495 204 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 204 V C 0.334 176.225 176.094 -0.338 0.000 1.031 204 V CA -0.731 61.347 62.300 -0.369 0.000 0.871 204 V CB 1.800 33.213 31.823 -0.683 0.000 0.988 204 V HN 0.574 nan 8.190 nan 0.000 0.432 205 T N 3.652 118.094 114.554 -0.187 0.000 2.841 205 T HA 0.731 5.080 4.350 -0.000 0.000 0.285 205 T C -0.084 174.601 174.700 -0.025 0.000 0.991 205 T CA -0.276 61.778 62.100 -0.076 0.000 0.966 205 T CB 1.673 70.514 68.868 -0.046 0.000 0.962 205 T HN 1.011 nan 8.240 nan 0.000 0.438 206 A N 2.772 125.595 122.820 0.005 0.000 2.312 206 A HA 0.843 5.163 4.320 -0.000 0.000 0.328 206 A C -0.441 177.166 177.584 0.039 0.000 1.158 206 A CA -0.662 51.393 52.037 0.029 0.000 0.821 206 A CB 0.756 19.763 19.000 0.012 0.000 1.170 206 A HN 0.704 nan 8.150 nan 0.000 0.490 207 V N 1.461 121.404 119.914 0.047 0.000 2.444 207 V HA 0.628 4.748 4.120 -0.000 0.000 0.294 207 V C -0.452 175.685 176.094 0.072 0.000 1.022 207 V CA -0.535 61.798 62.300 0.054 0.000 0.850 207 V CB 1.064 32.902 31.823 0.024 0.000 0.992 207 V HN 1.019 nan 8.190 nan 0.000 0.426 208 E N 2.569 122.818 120.200 0.082 0.000 2.293 208 E HA 0.485 4.835 4.350 -0.000 0.000 0.270 208 E C -0.144 176.510 176.600 0.090 0.000 0.879 208 E CA -0.672 55.781 56.400 0.088 0.000 0.756 208 E CB 1.856 31.590 29.700 0.057 0.000 1.208 208 E HN 0.359 nan 8.360 nan 0.000 0.428 209 F N 3.949 123.901 119.950 0.005 0.000 2.084 209 F HA 0.060 4.587 4.527 -0.000 0.000 0.296 209 F C 0.537 176.322 175.800 -0.025 0.000 1.111 209 F CA 0.928 58.931 58.000 0.007 0.000 1.224 209 F CB 0.142 39.158 39.000 0.027 0.000 0.991 209 F HN 0.404 nan 8.300 nan 0.000 0.471 210 L N -0.067 121.162 121.223 0.009 0.000 2.461 210 L HA 0.085 4.425 4.340 -0.000 0.000 0.259 210 L C 1.959 178.706 176.870 -0.205 0.000 1.248 210 L CA 0.923 55.680 54.840 -0.138 0.000 0.823 210 L CB -1.103 40.820 42.059 -0.226 0.000 1.111 210 L HN 0.229 nan 8.230 nan 0.000 0.516 211 G N -1.217 107.483 108.800 -0.166 0.000 3.233 211 G HA2 0.139 4.099 3.960 -0.000 0.000 0.227 211 G HA3 0.139 4.099 3.960 -0.000 0.000 0.227 211 G C 0.111 174.996 174.900 -0.025 0.000 1.175 211 G CA 0.203 45.250 45.100 -0.087 0.000 0.781 211 G HN 0.852 nan 8.290 nan 0.000 0.542 212 H N -3.317 115.722 119.070 -0.052 0.000 3.008 212 H HA 0.692 5.248 4.556 -0.000 0.000 0.354 212 H C -1.136 174.156 175.328 -0.060 0.000 1.252 212 H CA -1.172 54.831 56.048 -0.076 0.000 1.117 212 H CB 1.079 30.800 29.762 -0.069 0.000 1.857 212 H HN -0.092 nan 8.280 nan 0.000 0.547 213 V N 0.685 120.638 119.914 0.065 0.000 2.973 213 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 213 V C 1.075 177.328 176.094 0.265 0.000 1.066 213 V CA 0.212 62.549 62.300 0.062 0.000 1.021 213 V CB 0.831 32.540 31.823 -0.191 0.000 1.076 213 V HN 1.463 nan 8.190 nan 0.000 0.462 214 G N 1.428 110.402 108.800 0.289 0.000 2.756 214 G HA2 0.232 4.192 3.960 -0.000 0.000 0.678 214 G HA3 0.232 4.192 3.960 -0.000 0.000 0.678 214 G C 0.202 175.277 174.900 0.293 0.000 1.349 214 G CA -0.247 45.043 45.100 0.316 0.000 0.847 214 G HN 1.290 nan 8.290 nan 0.000 0.548 215 G N -1.091 107.892 108.800 0.306 0.000 2.803 215 G HA2 0.702 4.662 3.960 -0.000 0.000 0.177 215 G HA3 0.702 4.662 3.960 -0.000 0.000 0.177 215 G C 0.866 175.938 174.900 0.288 0.000 1.629 215 G CA 1.366 46.635 45.100 0.281 0.000 1.077 215 G HN 2.107 nan 8.290 nan 0.000 0.556 216 V N -2.935 117.121 119.914 0.237 0.000 2.837 216 V HA 0.725 4.845 4.120 -0.000 0.000 0.310 216 V C 1.402 177.582 176.094 0.142 0.000 1.059 216 V CA 0.206 62.612 62.300 0.177 0.000 1.004 216 V CB 0.479 32.393 31.823 0.151 0.000 1.045 216 V HN 2.107 nan 8.190 nan 0.000 0.465 217 G N 1.833 110.654 108.800 0.035 0.000 2.184 217 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 217 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 217 G C 0.156 174.897 174.900 -0.266 0.000 0.975 217 G CA 0.501 45.608 45.100 0.011 0.000 0.642 217 G HN 1.018 nan 8.290 nan 0.000 0.536 218 I N 1.314 121.584 120.570 -0.500 0.000 2.575 218 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 218 I C 0.642 176.339 176.117 -0.700 0.000 1.085 218 I CA -0.326 60.324 61.300 -1.083 0.000 1.403 218 I CB 0.566 38.026 38.000 -0.899 0.000 1.409 218 I HN 0.228 nan 8.210 nan 0.000 0.557 219 D N 5.704 125.687 120.400 -0.696 0.000 2.455 219 D HA -0.037 4.603 4.640 -0.000 0.000 0.241 219 D C 1.003 177.059 176.300 -0.407 0.000 1.138 219 D CA -0.041 53.641 54.000 -0.530 0.000 0.877 219 D CB 0.897 41.276 40.800 -0.702 0.000 1.187 219 D HN 0.382 nan 8.370 nan 0.000 0.451 220 M N 2.283 121.686 119.600 -0.329 0.000 2.200 220 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 220 M C 1.793 177.981 176.300 -0.187 0.000 1.066 220 M CA 1.187 56.331 55.300 -0.260 0.000 1.127 220 M CB -0.913 31.565 32.600 -0.204 0.000 1.379 220 M HN 0.696 nan 8.290 nan 0.000 0.420 221 E N 1.380 121.469 120.200 -0.185 0.000 2.031 221 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 221 E C 1.960 178.492 176.600 -0.114 0.000 0.994 221 E CA 1.626 57.947 56.400 -0.131 0.000 0.800 221 E CB -0.222 29.406 29.700 -0.120 0.000 0.752 221 E HN 0.591 nan 8.360 nan 0.000 0.447 222 I N -0.849 119.631 120.570 -0.151 0.000 2.614 222 I HA -0.111 4.059 4.170 -0.000 0.000 0.258 222 I C 2.401 178.493 176.117 -0.041 0.000 1.189 222 I CA 1.321 62.570 61.300 -0.084 0.000 1.462 222 I CB -0.386 37.559 38.000 -0.091 0.000 1.092 222 I HN 0.074 nan 8.210 nan 0.000 0.442 223 S N 1.567 117.207 115.700 -0.101 0.000 2.368 223 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 223 S C 2.055 176.662 174.600 0.012 0.000 1.029 223 S CA 1.144 59.333 58.200 -0.017 0.000 0.988 223 S CB -0.118 63.020 63.200 -0.103 0.000 0.838 223 S HN 0.365 nan 8.310 nan 0.000 0.462 224 K N 1.680 122.050 120.400 -0.049 0.000 2.103 224 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 224 K C 1.733 178.300 176.600 -0.056 0.000 1.052 224 K CA 1.163 57.407 56.287 -0.071 0.000 0.945 224 K CB -0.943 31.515 32.500 -0.070 0.000 0.722 224 K HN 0.435 nan 8.250 nan 0.000 0.443 225 N N 0.315 119.008 118.700 -0.011 0.000 2.216 225 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 225 N C 1.459 177.000 175.510 0.051 0.000 1.017 225 N CA 0.547 53.604 53.050 0.011 0.000 0.861 225 N CB -0.405 38.099 38.487 0.028 0.000 0.986 225 N HN 0.071 nan 8.380 nan 0.000 0.428 226 F N 2.070 121.970 119.950 -0.083 0.000 2.095 226 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 226 F C 2.446 178.167 175.800 -0.131 0.000 1.104 226 F CA 1.580 59.533 58.000 -0.077 0.000 1.232 226 F CB -0.770 38.192 39.000 -0.064 0.000 0.987 226 F HN 0.110 nan 8.300 nan 0.000 0.475 227 Q N 0.376 119.958 119.800 -0.363 0.000 2.061 227 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 227 Q C 2.530 178.249 176.000 -0.469 0.000 0.984 227 Q CA 2.039 57.420 55.803 -0.703 0.000 0.846 227 Q CB -0.473 27.859 28.738 -0.676 0.000 0.902 227 Q HN 0.467 nan 8.270 nan 0.000 0.421 228 R N 0.051 120.400 120.500 -0.252 0.000 2.103 228 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 228 R C 2.237 178.488 176.300 -0.082 0.000 1.142 228 R CA 1.904 57.925 56.100 -0.131 0.000 0.960 228 R CB -0.345 29.912 30.300 -0.073 0.000 0.858 228 R HN 0.426 nan 8.270 nan 0.000 0.439 229 I N 0.104 120.626 120.570 -0.080 0.000 2.315 229 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 229 I C 1.540 177.646 176.117 -0.018 0.000 1.117 229 I CA 0.621 61.909 61.300 -0.019 0.000 1.404 229 I CB -0.067 37.955 38.000 0.036 0.000 1.071 229 I HN 0.196 nan 8.210 nan 0.000 0.419 230 L N -0.082 121.073 121.223 -0.112 0.000 2.109 230 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 230 L C 2.458 179.436 176.870 0.180 0.000 1.086 230 L CA 1.634 56.487 54.840 0.022 0.000 0.760 230 L CB -1.181 40.835 42.059 -0.071 0.000 0.910 230 L HN 0.302 nan 8.230 nan 0.000 0.437 231 Q N -0.628 119.250 119.800 0.130 0.000 2.234 231 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 231 Q C 1.980 178.052 176.000 0.121 0.000 0.980 231 Q CA 0.946 56.855 55.803 0.177 0.000 0.869 231 Q CB -0.009 28.782 28.738 0.088 0.000 0.912 231 Q HN 0.436 nan 8.270 nan 0.000 0.436 232 K N 0.761 121.211 120.400 0.083 0.000 2.076 232 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 232 K C 1.965 178.614 176.600 0.081 0.000 1.051 232 K CA 0.886 57.215 56.287 0.071 0.000 0.949 232 K CB -0.014 32.522 32.500 0.060 0.000 0.726 232 K HN 0.359 nan 8.250 nan 0.000 0.443 233 Q N -0.773 119.081 119.800 0.089 0.000 2.226 233 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 233 Q C 1.210 177.242 176.000 0.053 0.000 0.975 233 Q CA 1.333 57.177 55.803 0.068 0.000 0.866 233 Q CB 0.187 28.955 28.738 0.049 0.000 0.915 233 Q HN 0.542 nan 8.270 nan 0.000 0.440 234 G N -0.427 108.426 108.800 0.088 0.000 3.033 234 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.208 234 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.208 234 G C -0.225 174.722 174.900 0.078 0.000 1.006 234 G CA -0.619 44.514 45.100 0.055 0.000 0.808 234 G HN 0.202 nan 8.290 nan 0.000 0.499 235 F N 3.434 123.360 119.950 -0.039 0.000 2.629 235 F HA 0.463 4.990 4.527 -0.000 0.000 0.377 235 F C 0.869 176.606 175.800 -0.106 0.000 1.101 235 F CA 0.001 57.922 58.000 -0.133 0.000 1.301 235 F CB 0.565 39.496 39.000 -0.115 0.000 1.062 235 F HN 0.108 nan 8.300 nan 0.000 0.583 236 K N 5.590 126.117 120.400 0.211 0.000 2.259 236 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 236 K C -1.552 175.019 176.600 -0.048 0.000 0.936 236 K CA -0.640 55.726 56.287 0.131 0.000 0.810 236 K CB 1.927 34.470 32.500 0.073 0.000 1.143 236 K HN 0.276 nan 8.250 nan 0.000 0.427 237 F N 0.760 120.742 119.950 0.053 0.000 2.577 237 F HA 0.440 4.967 4.527 -0.000 0.000 0.318 237 F C -0.205 175.593 175.800 -0.004 0.000 1.065 237 F CA -0.997 57.002 58.000 -0.002 0.000 0.929 237 F CB 2.105 41.039 39.000 -0.110 0.000 1.237 237 F HN 0.272 nan 8.300 nan 0.000 0.468 238 K N 2.698 123.207 120.400 0.182 0.000 2.646 238 K HA 0.506 4.826 4.320 -0.000 0.000 0.210 238 K C -1.369 175.275 176.600 0.073 0.000 1.020 238 K CA 0.031 56.374 56.287 0.093 0.000 1.040 238 K CB 0.447 32.982 32.500 0.058 0.000 1.253 238 K HN 0.545 nan 8.250 nan 0.000 0.532 239 L N 1.956 123.207 121.223 0.047 0.000 2.439 239 L HA 0.343 4.683 4.340 -0.000 0.000 0.259 239 L C 0.153 176.986 176.870 -0.062 0.000 1.129 239 L CA -0.698 54.137 54.840 -0.009 0.000 0.803 239 L CB 0.589 42.625 42.059 -0.038 0.000 1.161 239 L HN 0.732 nan 8.230 nan 0.000 0.462 240 N N -0.206 118.415 118.700 -0.131 0.000 2.714 240 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 240 N C -1.243 174.143 175.510 -0.206 0.000 1.024 240 N CA 0.831 53.734 53.050 -0.246 0.000 0.726 240 N CB -0.873 37.495 38.487 -0.197 0.000 0.908 240 N HN 0.630 nan 8.380 nan 0.000 0.542 241 T N -0.509 113.971 114.554 -0.124 0.000 2.993 241 T HA 0.505 4.855 4.350 -0.000 0.000 0.312 241 T C -0.400 174.387 174.700 0.146 0.000 1.115 241 T CA -1.057 61.043 62.100 -0.001 0.000 1.027 241 T CB 1.973 70.853 68.868 0.020 0.000 1.116 241 T HN 0.329 nan 8.240 nan 0.000 0.464 242 K N 0.217 120.744 120.400 0.212 0.000 2.208 242 K HA 0.839 5.159 4.320 -0.000 0.000 0.247 242 K C -0.335 176.382 176.600 0.196 0.000 0.953 242 K CA -1.078 55.397 56.287 0.313 0.000 0.837 242 K CB 1.814 34.560 32.500 0.409 0.000 1.131 242 K HN 0.405 nan 8.250 nan 0.000 0.431 243 V N 0.275 120.316 119.914 0.210 0.000 2.439 243 V HA 0.235 4.355 4.120 -0.000 0.000 0.282 243 V C 0.377 176.599 176.094 0.214 0.000 1.039 243 V CA -0.101 62.303 62.300 0.172 0.000 0.913 243 V CB 1.252 33.135 31.823 0.100 0.000 0.983 243 V HN 0.950 nan 8.190 nan 0.000 0.460 244 T N 3.888 118.527 114.554 0.142 0.000 2.942 244 T HA 0.455 4.805 4.350 -0.000 0.000 0.265 244 T C 0.845 175.619 174.700 0.123 0.000 1.062 244 T CA 0.993 63.161 62.100 0.113 0.000 1.139 244 T CB -0.179 68.734 68.868 0.075 0.000 0.883 244 T HN 1.610 nan 8.240 nan 0.000 0.468 245 G N -0.303 108.582 108.800 0.142 0.000 2.328 245 G HA2 0.547 4.507 3.960 -0.000 0.000 0.299 245 G HA3 0.547 4.507 3.960 -0.000 0.000 0.299 245 G C -2.178 172.779 174.900 0.095 0.000 1.435 245 G CA -0.392 44.792 45.100 0.140 0.000 0.865 245 G HN 0.448 nan 8.290 nan 0.000 0.601 246 A N -0.533 122.334 122.820 0.079 0.000 2.515 246 A HA 0.943 5.263 4.320 -0.000 0.000 0.298 246 A C -0.496 177.106 177.584 0.031 0.000 1.059 246 A CA -0.369 51.691 52.037 0.039 0.000 0.698 246 A CB 2.151 21.161 19.000 0.017 0.000 1.289 246 A HN 1.260 nan 8.150 nan 0.000 0.404 247 T N 1.363 115.926 114.554 0.015 0.000 2.881 247 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 247 T C -0.348 174.353 174.700 0.001 0.000 1.000 247 T CA -0.389 61.718 62.100 0.012 0.000 0.978 247 T CB 1.360 70.235 68.868 0.012 0.000 0.997 247 T HN 0.715 nan 8.240 nan 0.000 0.443 248 K N 2.681 123.081 120.400 0.000 0.000 2.154 248 K HA 0.547 4.867 4.320 -0.000 0.000 0.264 248 K C -0.087 176.509 176.600 -0.006 0.000 1.008 248 K CA -0.470 55.813 56.287 -0.007 0.000 0.937 248 K CB 0.513 33.008 32.500 -0.007 0.000 1.002 248 K HN 0.662 nan 8.250 nan 0.000 0.469 249 K N 0.299 120.693 120.400 -0.010 0.000 2.430 249 K HA 0.352 4.672 4.320 -0.000 0.000 0.268 249 K C 0.632 177.226 176.600 -0.010 0.000 1.043 249 K CA -0.557 55.725 56.287 -0.008 0.000 0.899 249 K CB 1.160 33.656 32.500 -0.007 0.000 1.472 249 K HN 0.483 nan 8.250 nan 0.000 0.451 250 S N 0.932 116.627 115.700 -0.008 0.000 2.422 250 S HA -0.325 4.145 4.470 -0.000 0.000 0.248 250 S C 1.260 175.853 174.600 -0.011 0.000 1.069 250 S CA 2.096 60.291 58.200 -0.008 0.000 1.214 250 S CB -1.139 62.057 63.200 -0.007 0.000 1.122 250 S HN 0.903 nan 8.310 nan 0.000 0.432 251 D N 0.911 121.304 120.400 -0.012 0.000 2.336 251 D HA 0.257 4.897 4.640 -0.000 0.000 0.229 251 D C 1.376 177.664 176.300 -0.019 0.000 1.061 251 D CA 0.833 54.824 54.000 -0.015 0.000 0.875 251 D CB -0.376 40.416 40.800 -0.014 0.000 0.904 251 D HN 0.703 nan 8.370 nan 0.000 0.525 252 G N 0.512 109.300 108.800 -0.020 0.000 2.345 252 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 252 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 252 G C 0.298 175.180 174.900 -0.030 0.000 1.058 252 G CA -0.056 45.029 45.100 -0.026 0.000 0.632 252 G HN 0.418 nan 8.290 nan 0.000 0.508 253 K N 0.539 120.922 120.400 -0.029 0.000 2.559 253 K HA 0.290 4.610 4.320 -0.000 0.000 0.279 253 K C -0.137 176.445 176.600 -0.029 0.000 0.967 253 K CA 0.421 56.688 56.287 -0.032 0.000 1.000 253 K CB 0.722 33.205 32.500 -0.028 0.000 0.890 253 K HN 0.281 nan 8.250 nan 0.000 0.501 254 I N 1.848 122.397 120.570 -0.035 0.000 2.437 254 I HA 0.075 4.245 4.170 -0.000 0.000 0.298 254 I C -0.144 175.958 176.117 -0.025 0.000 0.984 254 I CA -0.029 61.254 61.300 -0.030 0.000 1.214 254 I CB 1.480 39.457 38.000 -0.038 0.000 1.365 254 I HN 0.397 nan 8.210 nan 0.000 0.469 255 D N 5.299 125.689 120.400 -0.016 0.000 2.462 255 D HA 0.316 4.956 4.640 -0.000 0.000 0.245 255 D C -0.690 175.607 176.300 -0.004 0.000 1.122 255 D CA -0.127 53.867 54.000 -0.010 0.000 0.864 255 D CB 1.820 42.618 40.800 -0.004 0.000 1.098 255 D HN 0.270 nan 8.370 nan 0.000 0.541 256 V N 0.461 120.369 119.914 -0.009 0.000 2.743 256 V HA 0.668 4.788 4.120 -0.000 0.000 0.301 256 V C 0.112 176.212 176.094 0.010 0.000 1.057 256 V CA -0.301 61.997 62.300 -0.004 0.000 1.006 256 V CB 1.902 33.711 31.823 -0.024 0.000 1.024 256 V HN 0.313 nan 8.190 nan 0.000 0.473 257 S N 5.399 121.115 115.700 0.027 0.000 2.601 257 S HA 0.630 5.100 4.470 -0.000 0.000 0.312 257 S C -0.202 174.426 174.600 0.047 0.000 1.107 257 S CA -0.576 57.645 58.200 0.035 0.000 1.129 257 S CB 0.253 63.479 63.200 0.043 0.000 0.982 257 S HN 0.887 nan 8.310 nan 0.000 0.469 258 I N 0.210 120.803 120.570 0.038 0.000 2.924 258 I HA 0.802 4.972 4.170 -0.000 0.000 0.316 258 I C -0.145 176.000 176.117 0.048 0.000 1.014 258 I CA -0.554 60.774 61.300 0.047 0.000 1.106 258 I CB 1.420 39.441 38.000 0.035 0.000 1.311 258 I HN 0.401 nan 8.210 nan 0.000 0.502 259 E N 1.859 122.092 120.200 0.056 0.000 2.431 259 E HA 0.421 4.771 4.350 -0.000 0.000 0.287 259 E C -1.411 175.218 176.600 0.048 0.000 1.032 259 E CA -0.867 55.562 56.400 0.049 0.000 0.839 259 E CB 2.098 31.833 29.700 0.058 0.000 1.218 259 E HN 1.007 nan 8.360 nan 0.000 0.424 260 A N 1.954 124.789 122.820 0.024 0.000 2.565 260 A HA 0.286 4.606 4.320 -0.000 0.000 0.237 260 A C 1.199 178.784 177.584 0.001 0.000 1.053 260 A CA 1.091 53.126 52.037 -0.003 0.000 0.755 260 A CB 0.338 19.332 19.000 -0.010 0.000 0.980 260 A HN 0.719 nan 8.150 nan 0.000 0.506 261 A N 2.415 125.185 122.820 -0.082 0.000 2.024 261 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 261 A C 2.105 179.693 177.584 0.007 0.000 1.164 261 A CA 2.339 54.304 52.037 -0.120 0.000 0.643 261 A CB -0.561 17.967 19.000 -0.787 0.000 0.806 261 A HN 1.212 nan 8.150 nan 0.000 0.451 262 S N -1.024 114.657 115.700 -0.032 0.000 2.885 262 S HA 0.448 4.918 4.470 -0.000 0.000 0.172 262 S C 1.750 176.363 174.600 0.021 0.000 0.703 262 S CA 0.257 58.461 58.200 0.007 0.000 0.820 262 S CB -1.377 61.809 63.200 -0.024 0.000 0.766 262 S HN 0.648 nan 8.310 nan 0.000 0.605 263 G N 1.198 110.001 108.800 0.006 0.000 2.199 263 G HA2 0.367 4.327 3.960 -0.000 0.000 0.207 263 G HA3 0.367 4.327 3.960 -0.000 0.000 0.207 263 G C 0.372 175.283 174.900 0.019 0.000 1.564 263 G CA 0.354 45.460 45.100 0.011 0.000 1.023 263 G HN 1.365 nan 8.290 nan 0.000 0.445 264 G N -1.136 107.673 108.800 0.015 0.000 3.919 264 G HA2 0.419 4.379 3.960 -0.000 0.000 0.284 264 G HA3 0.419 4.379 3.960 -0.000 0.000 0.284 264 G C -0.155 174.755 174.900 0.017 0.000 2.841 264 G CA -0.450 44.663 45.100 0.021 0.000 0.605 264 G HN 0.322 nan 8.290 nan 0.000 0.337 265 K N 1.676 122.085 120.400 0.014 0.000 3.192 265 K HA 0.389 4.709 4.320 -0.000 0.000 0.269 265 K C 0.963 177.573 176.600 0.017 0.000 1.270 265 K CA -0.206 56.089 56.287 0.013 0.000 1.249 265 K CB 0.800 33.305 32.500 0.009 0.000 1.528 265 K HN 0.648 nan 8.250 nan 0.000 0.360 266 A N 1.603 124.435 122.820 0.020 0.000 2.589 266 A HA -0.129 4.191 4.320 -0.000 0.000 0.259 266 A C 0.266 177.861 177.584 0.019 0.000 1.000 266 A CA 0.805 52.856 52.037 0.023 0.000 0.847 266 A CB -0.215 18.798 19.000 0.023 0.000 0.885 266 A HN 0.638 nan 8.150 nan 0.000 0.508 267 E N 1.074 121.286 120.200 0.021 0.000 2.440 267 E HA 0.762 5.112 4.350 -0.000 0.000 0.263 267 E C -1.598 175.012 176.600 0.016 0.000 0.938 267 E CA -0.765 55.645 56.400 0.016 0.000 0.831 267 E CB 2.164 31.873 29.700 0.015 0.000 1.456 267 E HN 0.427 nan 8.360 nan 0.000 0.427 268 V N 2.390 122.310 119.914 0.011 0.000 2.555 268 V HA 0.322 4.442 4.120 -0.000 0.000 0.283 268 V C -0.659 175.436 176.094 0.002 0.000 1.020 268 V CA -0.483 61.822 62.300 0.008 0.000 0.883 268 V CB 1.015 32.843 31.823 0.008 0.000 1.030 268 V HN 0.516 nan 8.190 nan 0.000 0.448 269 I N 3.100 123.669 120.570 -0.002 0.000 2.532 269 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 269 I C 0.459 176.566 176.117 -0.016 0.000 1.014 269 I CA -0.016 61.278 61.300 -0.010 0.000 1.340 269 I CB 1.774 39.765 38.000 -0.014 0.000 1.422 269 I HN 0.572 nan 8.210 nan 0.000 0.528 270 T N 5.356 119.897 114.554 -0.021 0.000 2.881 270 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 270 T C -0.538 174.141 174.700 -0.035 0.000 0.990 270 T CA -0.570 61.515 62.100 -0.025 0.000 0.976 270 T CB 0.273 69.130 68.868 -0.018 0.000 0.970 270 T HN 0.863 nan 8.240 nan 0.000 0.438 271 C N 2.900 122.174 119.300 -0.044 0.000 3.256 271 C HA 0.824 5.284 4.460 -0.000 0.000 0.361 271 C C 0.566 175.518 174.990 -0.064 0.000 1.665 271 C CA -0.545 58.438 59.018 -0.059 0.000 1.445 271 C CB 0.952 28.650 27.740 -0.071 0.000 2.144 271 C HN 0.705 nan 8.230 nan 0.000 0.448 272 D N -0.551 119.799 120.400 -0.083 0.000 2.454 272 D HA 0.326 4.966 4.640 -0.000 0.000 0.219 272 D C -0.042 176.192 176.300 -0.111 0.000 1.081 272 D CA 0.617 54.563 54.000 -0.089 0.000 0.867 272 D CB 0.882 41.623 40.800 -0.097 0.000 1.054 272 D HN 0.448 nan 8.370 nan 0.000 0.500 273 V N 1.198 121.034 119.914 -0.130 0.000 2.888 273 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 273 V C -1.435 174.584 176.094 -0.125 0.000 1.114 273 V CA -0.984 61.228 62.300 -0.146 0.000 0.940 273 V CB 3.034 34.725 31.823 -0.221 0.000 1.021 273 V HN -0.107 nan 8.190 nan 0.000 0.426 274 L N 5.131 126.290 121.223 -0.107 0.000 2.401 274 L HA 0.619 4.959 4.340 -0.000 0.000 0.263 274 L C -0.963 175.854 176.870 -0.088 0.000 1.004 274 L CA -0.329 54.454 54.840 -0.094 0.000 0.881 274 L CB 1.232 43.242 42.059 -0.082 0.000 1.219 274 L HN 0.617 nan 8.230 nan 0.000 0.441 275 L N 5.788 126.961 121.223 -0.084 0.000 2.361 275 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 275 L C -0.603 176.231 176.870 -0.060 0.000 1.113 275 L CA 0.386 55.193 54.840 -0.055 0.000 0.849 275 L CB 1.154 43.197 42.059 -0.027 0.000 1.155 275 L HN 0.392 nan 8.230 nan 0.000 0.452 276 V N 6.157 126.040 119.914 -0.051 0.000 2.333 276 V HA 0.216 4.336 4.120 -0.000 0.000 0.274 276 V C 0.003 176.086 176.094 -0.018 0.000 1.028 276 V CA -0.332 61.921 62.300 -0.077 0.000 0.851 276 V CB 0.983 32.765 31.823 -0.067 0.000 1.000 276 V HN 0.927 nan 8.190 nan 0.000 0.456 277 C N 6.391 125.683 119.300 -0.012 0.000 3.163 277 C HA 0.327 4.787 4.460 -0.000 0.000 0.228 277 C C 1.492 176.516 174.990 0.057 0.000 1.593 277 C CA -0.419 58.623 59.018 0.039 0.000 1.489 277 C CB -0.652 27.125 27.740 0.061 0.000 2.294 277 C HN 0.855 nan 8.230 nan 0.000 0.508 278 I N 0.530 121.141 120.570 0.068 0.000 3.860 278 I HA 0.356 4.526 4.170 -0.000 0.000 0.319 278 I C 0.699 176.876 176.117 0.101 0.000 1.279 278 I CA 1.163 62.522 61.300 0.098 0.000 1.220 278 I CB 0.052 38.151 38.000 0.165 0.000 1.027 278 I HN 0.560 nan 8.210 nan 0.000 0.428 279 G N 1.364 110.219 108.800 0.091 0.000 2.343 279 G HA2 0.320 4.280 3.960 -0.000 0.000 0.289 279 G HA3 0.320 4.280 3.960 -0.000 0.000 0.289 279 G C -1.421 173.524 174.900 0.076 0.000 1.295 279 G CA -0.978 44.172 45.100 0.083 0.000 0.869 279 G HN 0.203 nan 8.290 nan 0.000 0.522 280 R N -0.083 120.459 120.500 0.069 0.000 2.584 280 R HA 0.566 4.906 4.340 -0.000 0.000 0.276 280 R C -0.356 175.984 176.300 0.067 0.000 1.046 280 R CA -0.994 55.145 56.100 0.065 0.000 0.906 280 R CB 2.648 32.981 30.300 0.055 0.000 1.215 280 R HN 0.839 nan 8.270 nan 0.000 0.449 281 R N 1.933 122.481 120.500 0.080 0.000 2.873 281 R HA 0.616 4.956 4.340 -0.000 0.000 0.264 281 R C -2.964 173.405 176.300 0.115 0.000 1.026 281 R CA -2.250 53.902 56.100 0.086 0.000 1.002 281 R CB 1.502 31.851 30.300 0.081 0.000 1.174 281 R HN 0.206 nan 8.270 nan 0.000 0.488 282 P HA 0.160 nan 4.420 nan 0.000 0.272 282 P C -1.251 176.168 177.300 0.199 0.000 1.240 282 P CA -0.139 63.036 63.100 0.124 0.000 0.791 282 P CB 0.239 31.985 31.700 0.076 0.000 0.978 283 F N 0.960 120.926 119.950 0.025 0.000 2.539 283 F HA 0.396 4.923 4.527 -0.000 0.000 0.328 283 F C 0.015 175.837 175.800 0.037 0.000 1.148 283 F CA -0.143 57.876 58.000 0.032 0.000 0.940 283 F CB 1.223 40.237 39.000 0.024 0.000 1.194 283 F HN 0.257 nan 8.300 nan 0.000 0.438 284 T N 1.056 115.332 114.554 -0.463 0.000 3.144 284 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 284 T C 0.380 174.855 174.700 -0.375 0.000 0.966 284 T CA -0.491 61.436 62.100 -0.288 0.000 0.907 284 T CB -0.103 68.691 68.868 -0.124 0.000 1.152 284 T HN 0.474 nan 8.240 nan 0.000 0.532 285 K N 2.338 122.293 120.400 -0.742 0.000 2.504 285 K HA -0.044 4.276 4.320 -0.000 0.000 0.278 285 K C -0.163 176.363 176.600 -0.125 0.000 1.025 285 K CA 0.463 56.497 56.287 -0.422 0.000 1.093 285 K CB -0.082 32.140 32.500 -0.464 0.000 0.873 285 K HN 0.185 nan 8.250 nan 0.000 0.483 286 N N 2.229 120.884 118.700 -0.076 0.000 2.721 286 N HA -0.210 4.529 4.740 -0.000 0.000 0.249 286 N C -0.033 175.515 175.510 0.063 0.000 1.072 286 N CA 0.458 53.486 53.050 -0.036 0.000 0.710 286 N CB -0.633 37.759 38.487 -0.158 0.000 0.993 286 N HN 0.416 nan 8.380 nan 0.000 0.547 287 L N -1.053 120.198 121.223 0.046 0.000 2.307 287 L HA 0.306 4.646 4.340 -0.000 0.000 0.211 287 L C 1.748 178.643 176.870 0.042 0.000 1.099 287 L CA 2.127 57.011 54.840 0.072 0.000 0.816 287 L CB -0.742 41.337 42.059 0.034 0.000 0.952 287 L HN 0.518 nan 8.230 nan 0.000 0.455 288 G N -1.311 107.496 108.800 0.012 0.000 2.141 288 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.195 288 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.195 288 G C 0.881 175.781 174.900 -0.000 0.000 1.012 288 G CA 0.405 45.508 45.100 0.004 0.000 0.696 288 G HN 0.333 nan 8.290 nan 0.000 0.508 289 L N 0.352 121.571 121.223 -0.006 0.000 2.162 289 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 289 L C 2.917 179.780 176.870 -0.011 0.000 1.086 289 L CA 1.306 56.142 54.840 -0.007 0.000 0.778 289 L CB -0.465 41.589 42.059 -0.009 0.000 0.928 289 L HN 0.475 nan 8.230 nan 0.000 0.446 290 E N 1.377 121.567 120.200 -0.017 0.000 2.065 290 E HA -0.305 4.045 4.350 -0.000 0.000 0.201 290 E C 1.632 178.224 176.600 -0.013 0.000 1.016 290 E CA 1.991 58.381 56.400 -0.017 0.000 0.818 290 E CB -0.567 29.121 29.700 -0.021 0.000 0.749 290 E HN 0.592 nan 8.360 nan 0.000 0.453 291 E N 0.829 121.022 120.200 -0.012 0.000 2.268 291 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 291 E C 1.922 178.518 176.600 -0.006 0.000 0.995 291 E CA 0.677 57.071 56.400 -0.009 0.000 0.836 291 E CB -0.192 29.503 29.700 -0.008 0.000 0.763 291 E HN 0.264 nan 8.360 nan 0.000 0.491 292 L N -0.606 120.613 121.223 -0.005 0.000 2.592 292 L HA 0.293 4.633 4.340 -0.000 0.000 0.227 292 L C 1.228 178.094 176.870 -0.008 0.000 1.127 292 L CA 0.254 55.091 54.840 -0.005 0.000 0.884 292 L CB 0.061 42.119 42.059 -0.002 0.000 1.065 292 L HN 0.239 nan 8.230 nan 0.000 0.457 293 G N 0.818 109.613 108.800 -0.009 0.000 2.147 293 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 293 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 293 G C 0.177 175.070 174.900 -0.012 0.000 1.005 293 G CA -0.251 44.842 45.100 -0.011 0.000 0.713 293 G HN 0.302 nan 8.290 nan 0.000 0.515 294 I N 1.667 122.230 120.570 -0.012 0.000 2.301 294 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 294 I C 0.326 176.435 176.117 -0.012 0.000 1.046 294 I CA -0.674 60.618 61.300 -0.012 0.000 1.282 294 I CB 0.652 38.646 38.000 -0.010 0.000 1.409 294 I HN 0.102 nan 8.210 nan 0.000 0.484 295 E N 7.106 127.298 120.200 -0.013 0.000 2.366 295 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 295 E C -0.374 176.219 176.600 -0.011 0.000 1.051 295 E CA -0.459 55.934 56.400 -0.012 0.000 0.884 295 E CB 1.675 31.367 29.700 -0.012 0.000 1.006 295 E HN 0.470 nan 8.360 nan 0.000 0.417 296 L N 1.399 122.616 121.223 -0.011 0.000 2.379 296 L HA 0.208 4.548 4.340 -0.000 0.000 0.269 296 L C 0.642 177.508 176.870 -0.006 0.000 1.084 296 L CA -0.908 53.928 54.840 -0.007 0.000 0.802 296 L CB 0.538 42.592 42.059 -0.010 0.000 1.175 296 L HN 0.395 nan 8.230 nan 0.000 0.448 297 D N 2.331 122.730 120.400 -0.003 0.000 2.515 297 D HA -0.052 4.588 4.640 -0.000 0.000 0.230 297 D C -1.403 174.895 176.300 -0.003 0.000 1.181 297 D CA -0.386 53.612 54.000 -0.003 0.000 0.875 297 D CB 0.676 41.477 40.800 0.001 0.000 1.213 297 D HN 0.314 nan 8.370 nan 0.000 0.478 298 P HA -0.071 nan 4.420 nan 0.000 0.234 298 P C 0.477 177.776 177.300 -0.001 0.000 1.167 298 P CA 0.797 63.895 63.100 -0.004 0.000 0.763 298 P CB 0.334 32.031 31.700 -0.005 0.000 0.835 299 R N -0.983 119.518 120.500 0.002 0.000 2.468 299 R HA 0.337 4.677 4.340 -0.000 0.000 0.280 299 R C 1.004 177.312 176.300 0.013 0.000 0.963 299 R CA 0.526 56.631 56.100 0.008 0.000 1.083 299 R CB -0.025 30.281 30.300 0.011 0.000 1.200 299 R HN 0.146 nan 8.270 nan 0.000 0.541 300 G N 1.067 109.872 108.800 0.008 0.000 2.157 300 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 300 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 300 G C 0.028 174.936 174.900 0.014 0.000 0.982 300 G CA -0.214 44.891 45.100 0.009 0.000 0.650 300 G HN 0.258 nan 8.290 nan 0.000 0.527 301 R N -0.602 119.907 120.500 0.015 0.000 2.607 301 R HA 0.727 5.067 4.340 -0.000 0.000 0.261 301 R C 0.312 176.623 176.300 0.019 0.000 1.051 301 R CA -0.785 55.329 56.100 0.023 0.000 1.110 301 R CB 1.021 31.334 30.300 0.023 0.000 1.158 301 R HN 0.224 nan 8.270 nan 0.000 0.543 302 I N 3.413 124.001 120.570 0.031 0.000 2.315 302 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 302 I C -1.859 174.275 176.117 0.028 0.000 1.006 302 I CA -2.299 59.018 61.300 0.028 0.000 1.265 302 I CB 1.574 39.599 38.000 0.041 0.000 1.387 302 I HN 0.255 nan 8.210 nan 0.000 0.475 303 P HA 0.066 nan 4.420 nan 0.000 0.269 303 P C -0.653 176.644 177.300 -0.005 0.000 1.263 303 P CA 0.073 63.171 63.100 -0.002 0.000 0.813 303 P CB 0.468 32.161 31.700 -0.012 0.000 0.868 304 V N 1.554 121.467 119.914 -0.001 0.000 2.680 304 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 304 V C 0.411 176.458 176.094 -0.078 0.000 1.052 304 V CA -1.203 61.089 62.300 -0.013 0.000 0.908 304 V CB 1.622 33.492 31.823 0.079 0.000 1.001 304 V HN 0.449 nan 8.190 nan 0.000 0.431 305 N N 2.357 120.997 118.700 -0.099 0.000 2.292 305 N HA 0.149 4.889 4.740 -0.000 0.000 0.278 305 N C 0.992 176.369 175.510 -0.221 0.000 1.289 305 N CA 0.700 53.676 53.050 -0.123 0.000 0.934 305 N CB -0.756 37.678 38.487 -0.089 0.000 1.069 305 N HN 0.633 nan 8.380 nan 0.000 0.513 306 T N -0.239 114.211 114.554 -0.174 0.000 2.746 306 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 306 T C 1.328 175.874 174.700 -0.257 0.000 1.039 306 T CA 1.289 63.261 62.100 -0.214 0.000 1.142 306 T CB -0.263 68.553 68.868 -0.087 0.000 0.866 306 T HN 0.418 nan 8.240 nan 0.000 0.444 307 R N 0.126 120.580 120.500 -0.078 0.000 2.325 307 R HA 0.234 4.574 4.340 -0.000 0.000 0.214 307 R C -0.143 176.354 176.300 0.328 0.000 0.961 307 R CA -0.050 56.120 56.100 0.116 0.000 1.086 307 R CB -0.341 30.067 30.300 0.179 0.000 1.037 307 R HN 0.282 nan 8.270 nan 0.000 0.493 308 F N -0.344 119.685 119.950 0.133 0.000 2.844 308 F HA -0.260 4.267 4.527 -0.000 0.000 0.288 308 F C -0.036 175.814 175.800 0.083 0.000 0.732 308 F CA 0.494 58.588 58.000 0.158 0.000 1.378 308 F CB -1.929 37.198 39.000 0.212 0.000 1.597 308 F HN 0.188 nan 8.300 nan 0.000 0.376 309 Q N 0.685 120.459 119.800 -0.042 0.000 2.267 309 Q HA 0.447 4.787 4.340 -0.000 0.000 0.255 309 Q C 0.985 176.871 176.000 -0.190 0.000 0.923 309 Q CA 0.246 55.831 55.803 -0.364 0.000 0.925 309 Q CB 1.559 30.092 28.738 -0.342 0.000 1.195 309 Q HN 0.384 nan 8.270 nan 0.000 0.417 310 T N -0.713 113.728 114.554 -0.189 0.000 2.793 310 T HA 0.136 4.486 4.350 -0.000 0.000 0.299 310 T C 1.087 175.728 174.700 -0.097 0.000 1.038 310 T CA -0.586 61.457 62.100 -0.094 0.000 0.948 310 T CB 0.487 69.322 68.868 -0.056 0.000 1.231 310 T HN 0.367 nan 8.240 nan 0.000 0.538 311 K N -0.497 119.866 120.400 -0.061 0.000 2.152 311 K HA 0.110 4.430 4.320 -0.000 0.000 0.206 311 K C 0.353 176.917 176.600 -0.059 0.000 1.048 311 K CA 0.803 57.058 56.287 -0.053 0.000 0.933 311 K CB -0.911 31.568 32.500 -0.035 0.000 0.721 311 K HN 0.556 nan 8.250 nan 0.000 0.447 312 I N 1.934 122.466 120.570 -0.064 0.000 2.312 312 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 312 I C -1.550 174.499 176.117 -0.112 0.000 1.031 312 I CA -2.020 59.242 61.300 -0.063 0.000 1.293 312 I CB 1.360 39.337 38.000 -0.038 0.000 1.403 312 I HN 0.042 nan 8.210 nan 0.000 0.484 313 P HA -0.187 nan 4.420 nan 0.000 0.215 313 P C 0.667 177.838 177.300 -0.215 0.000 1.153 313 P CA 1.513 64.520 63.100 -0.155 0.000 0.853 313 P CB -0.045 31.612 31.700 -0.072 0.000 0.788 314 N N 0.030 118.687 118.700 -0.072 0.000 2.449 314 N HA -0.001 4.739 4.740 -0.000 0.000 0.191 314 N C 0.243 175.812 175.510 0.098 0.000 1.161 314 N CA 0.158 53.243 53.050 0.059 0.000 0.863 314 N CB -0.351 38.187 38.487 0.086 0.000 0.980 314 N HN 0.251 nan 8.380 nan 0.000 0.458 315 I N 1.505 122.026 120.570 -0.080 0.000 2.410 315 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 315 I C -0.856 175.219 176.117 -0.069 0.000 1.009 315 I CA -0.901 60.420 61.300 0.036 0.000 1.111 315 I CB 0.775 38.781 38.000 0.010 0.000 1.262 315 I HN -0.177 nan 8.210 nan 0.000 0.443 316 Y N 4.426 124.741 120.300 0.025 0.000 2.568 316 Y HA 0.842 5.392 4.550 -0.000 0.000 0.327 316 Y C 0.367 176.296 175.900 0.048 0.000 1.163 316 Y CA -1.237 56.896 58.100 0.054 0.000 1.219 316 Y CB 1.470 39.963 38.460 0.055 0.000 1.308 316 Y HN 0.534 nan 8.280 nan 0.000 0.503 317 A N 1.104 124.080 122.820 0.259 0.000 2.549 317 A HA 0.879 5.198 4.320 -0.000 0.000 0.297 317 A C -1.589 176.094 177.584 0.165 0.000 1.061 317 A CA -0.596 51.539 52.037 0.162 0.000 0.690 317 A CB 1.248 20.324 19.000 0.126 0.000 1.287 317 A HN 0.760 nan 8.150 nan 0.000 0.402 318 I N -1.995 118.608 120.570 0.055 0.000 3.066 318 I HA 0.939 5.109 4.170 -0.000 0.000 0.307 318 I C 0.314 176.416 176.117 -0.025 0.000 1.366 318 I CA 0.278 61.550 61.300 -0.047 0.000 0.972 318 I CB 1.497 39.326 38.000 -0.285 0.000 1.307 318 I HN 2.383 nan 8.210 nan 0.000 0.470 319 G N 2.505 111.288 108.800 -0.028 0.000 2.632 319 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.224 319 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.224 319 G C 0.082 174.995 174.900 0.021 0.000 1.341 319 G CA 0.478 45.567 45.100 -0.018 0.000 0.880 319 G HN 0.970 nan 8.290 nan 0.000 0.566 320 D N -1.019 119.390 120.400 0.014 0.000 2.322 320 D HA -0.016 4.624 4.640 -0.000 0.000 0.210 320 D C 2.241 178.571 176.300 0.050 0.000 0.983 320 D CA 1.515 55.532 54.000 0.029 0.000 0.902 320 D CB 0.088 40.904 40.800 0.028 0.000 0.905 320 D HN 0.589 nan 8.370 nan 0.000 0.483 321 V N -0.499 119.450 119.914 0.060 0.000 3.649 321 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 321 V C 0.299 176.433 176.094 0.066 0.000 1.281 321 V CA 0.143 62.485 62.300 0.070 0.000 1.143 321 V CB 0.363 32.233 31.823 0.078 0.000 0.892 321 V HN -0.152 nan 8.190 nan 0.000 0.441 322 V N 0.053 120.011 119.914 0.073 0.000 3.001 322 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 322 V C 0.418 176.550 176.094 0.064 0.000 1.099 322 V CA -0.568 61.785 62.300 0.089 0.000 0.989 322 V CB 1.816 33.735 31.823 0.159 0.000 1.040 322 V HN 0.303 nan 8.190 nan 0.000 0.434 323 A N 1.569 124.411 122.820 0.037 0.000 2.448 323 A HA 0.712 5.032 4.320 -0.000 0.000 0.239 323 A C 0.694 178.221 177.584 -0.094 0.000 1.080 323 A CA 0.865 52.885 52.037 -0.028 0.000 0.779 323 A CB -0.235 18.730 19.000 -0.058 0.000 1.026 323 A HN 2.339 nan 8.150 nan 0.000 0.499 324 G N 0.430 109.126 108.800 -0.174 0.000 2.408 324 G HA2 0.243 4.203 3.960 -0.000 0.000 0.682 324 G HA3 0.243 4.203 3.960 -0.000 0.000 0.682 324 G C -3.316 171.526 174.900 -0.097 0.000 1.303 324 G CA -0.513 44.412 45.100 -0.292 0.000 0.966 324 G HN 0.800 nan 8.290 nan 0.000 0.560 325 P HA 0.400 nan 4.420 nan 0.000 0.271 325 P C 0.389 177.683 177.300 -0.011 0.000 1.216 325 P CA -0.057 63.043 63.100 -0.001 0.000 0.771 325 P CB 0.395 32.108 31.700 0.022 0.000 0.864 326 M N 3.242 122.839 119.600 -0.004 0.000 3.586 326 M HA 0.183 4.663 4.480 -0.000 0.000 0.225 326 M C -0.384 175.890 176.300 -0.043 0.000 1.428 326 M CA 0.372 55.666 55.300 -0.011 0.000 1.613 326 M CB -0.831 31.777 32.600 0.014 0.000 1.063 326 M HN 0.207 nan 8.290 nan 0.000 0.593 327 L N -0.733 120.419 121.223 -0.117 0.000 2.303 327 L HA 0.646 4.986 4.340 -0.000 0.000 0.266 327 L C 1.165 177.883 176.870 -0.254 0.000 1.011 327 L CA -0.530 54.180 54.840 -0.217 0.000 0.818 327 L CB 1.660 43.454 42.059 -0.442 0.000 1.326 327 L HN 0.429 nan 8.230 nan 0.000 0.435 328 A N -0.258 122.449 122.820 -0.188 0.000 1.898 328 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 328 A C 1.989 179.506 177.584 -0.111 0.000 1.183 328 A CA 1.047 53.028 52.037 -0.094 0.000 0.622 328 A CB -0.714 18.285 19.000 -0.001 0.000 0.824 328 A HN 0.936 nan 8.150 nan 0.000 0.444 329 H N -0.728 118.319 119.070 -0.040 0.000 2.423 329 H HA -0.019 4.537 4.556 -0.000 0.000 0.297 329 H C 1.718 177.009 175.328 -0.061 0.000 1.075 329 H CA 1.360 57.374 56.048 -0.056 0.000 1.342 329 H CB -0.347 29.384 29.762 -0.051 0.000 1.395 329 H HN 0.391 nan 8.280 nan 0.000 0.530 330 K N 1.792 121.922 120.400 -0.449 0.000 2.097 330 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 330 K C 2.261 178.786 176.600 -0.125 0.000 1.049 330 K CA 1.223 57.374 56.287 -0.226 0.000 0.933 330 K CB -0.244 32.130 32.500 -0.211 0.000 0.717 330 K HN 0.331 nan 8.250 nan 0.000 0.442 331 A N 1.313 124.049 122.820 -0.140 0.000 1.897 331 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 331 A C 1.947 179.434 177.584 -0.162 0.000 1.181 331 A CA 1.369 53.330 52.037 -0.127 0.000 0.620 331 A CB -0.412 18.521 19.000 -0.111 0.000 0.821 331 A HN 0.469 nan 8.150 nan 0.000 0.443 332 E N -0.041 120.065 120.200 -0.156 0.000 2.097 332 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 332 E C 1.557 178.059 176.600 -0.164 0.000 1.000 332 E CA 1.569 57.861 56.400 -0.180 0.000 0.804 332 E CB -0.253 29.358 29.700 -0.147 0.000 0.740 332 E HN 0.674 nan 8.360 nan 0.000 0.454 333 D N 0.393 120.712 120.400 -0.135 0.000 2.084 333 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 333 D C 1.756 177.937 176.300 -0.198 0.000 0.990 333 D CA 1.298 55.216 54.000 -0.136 0.000 0.826 333 D CB 0.016 40.749 40.800 -0.112 0.000 0.971 333 D HN 0.222 nan 8.370 nan 0.000 0.453 334 E N 0.218 120.266 120.200 -0.254 0.000 2.160 334 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 334 E C 2.204 178.487 176.600 -0.528 0.000 0.991 334 E CA 0.940 57.036 56.400 -0.507 0.000 0.810 334 E CB -0.271 29.062 29.700 -0.612 0.000 0.742 334 E HN 0.319 nan 8.360 nan 0.000 0.466 335 G N 2.308 110.904 108.800 -0.340 0.000 2.511 335 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 335 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 335 G C 1.623 176.377 174.900 -0.244 0.000 1.218 335 G CA 0.717 45.648 45.100 -0.283 0.000 0.788 335 G HN 0.089 nan 8.290 nan 0.000 0.560 336 I N 0.687 121.142 120.570 -0.192 0.000 2.151 336 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 336 I C 2.737 178.779 176.117 -0.126 0.000 1.080 336 I CA 1.026 62.245 61.300 -0.136 0.000 1.339 336 I CB -0.463 37.477 38.000 -0.101 0.000 1.039 336 I HN 0.118 nan 8.210 nan 0.000 0.409 337 I N 0.643 121.128 120.570 -0.142 0.000 2.202 337 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 337 I C 2.989 179.069 176.117 -0.061 0.000 1.091 337 I CA 1.317 62.574 61.300 -0.072 0.000 1.368 337 I CB -0.804 37.174 38.000 -0.036 0.000 1.058 337 I HN 0.458 nan 8.210 nan 0.000 0.410 338 C N 0.574 119.764 119.300 -0.183 0.000 2.393 338 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 338 C C 2.928 177.805 174.990 -0.188 0.000 1.215 338 C CA 1.292 60.228 59.018 -0.136 0.000 1.743 338 C CB -1.052 26.496 27.740 -0.320 0.000 2.044 338 C HN 0.353 nan 8.230 nan 0.000 0.464 339 V N 0.634 120.407 119.914 -0.236 0.000 2.255 339 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 339 V C 2.588 178.616 176.094 -0.110 0.000 1.051 339 V CA 2.621 64.773 62.300 -0.247 0.000 1.018 339 V CB -0.945 30.752 31.823 -0.210 0.000 0.641 339 V HN 0.634 nan 8.190 nan 0.000 0.445 340 E N -0.234 119.941 120.200 -0.042 0.000 2.160 340 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 340 E C 2.246 178.867 176.600 0.035 0.000 0.991 340 E CA 1.135 57.548 56.400 0.021 0.000 0.810 340 E CB -0.430 29.281 29.700 0.017 0.000 0.742 340 E HN 0.661 nan 8.360 nan 0.000 0.466 341 G N 0.772 109.584 108.800 0.020 0.000 2.421 341 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 341 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 341 G C 1.499 176.428 174.900 0.048 0.000 1.171 341 G CA 1.035 46.170 45.100 0.057 0.000 0.775 341 G HN 0.161 nan 8.290 nan 0.000 0.543 342 M N 1.082 120.654 119.600 -0.047 0.000 2.080 342 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 342 M C 2.937 179.312 176.300 0.125 0.000 1.068 342 M CA 1.478 56.757 55.300 -0.035 0.000 1.109 342 M CB -0.394 32.041 32.600 -0.275 0.000 1.342 342 M HN 0.252 nan 8.290 nan 0.000 0.405 343 A N 0.299 123.229 122.820 0.184 0.000 2.245 343 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 343 A C 1.756 179.415 177.584 0.125 0.000 1.171 343 A CA 1.340 53.523 52.037 0.243 0.000 0.688 343 A CB -1.326 17.801 19.000 0.212 0.000 0.781 343 A HN 0.822 nan 8.150 nan 0.000 0.479 344 G N -2.967 105.894 108.800 0.101 0.000 2.130 344 G HA2 0.091 4.051 3.960 -0.000 0.000 0.216 344 G HA3 0.091 4.051 3.960 -0.000 0.000 0.216 344 G C 0.543 175.480 174.900 0.062 0.000 0.999 344 G CA 0.296 45.441 45.100 0.076 0.000 0.686 344 G HN 1.452 nan 8.290 nan 0.000 0.515 345 G N -0.897 107.941 108.800 0.064 0.000 2.601 345 G HA2 0.888 4.848 3.960 -0.000 0.000 0.317 345 G HA3 0.888 4.848 3.960 -0.000 0.000 0.317 345 G C 0.215 175.153 174.900 0.063 0.000 1.246 345 G CA 0.156 45.289 45.100 0.055 0.000 1.012 345 G HN 1.497 nan 8.290 nan 0.000 0.494 346 A N -0.805 122.051 122.820 0.059 0.000 2.354 346 A HA 0.533 4.852 4.320 -0.000 0.000 0.269 346 A C 0.234 177.872 177.584 0.090 0.000 1.109 346 A CA -0.260 51.819 52.037 0.070 0.000 0.800 346 A CB 0.813 19.849 19.000 0.060 0.000 1.045 346 A HN 1.711 nan 8.150 nan 0.000 0.489 347 V N 1.196 121.177 119.914 0.111 0.000 2.235 347 V HA 0.473 4.593 4.120 -0.000 0.000 0.266 347 V C -0.395 175.790 176.094 0.150 0.000 1.055 347 V CA -0.426 61.957 62.300 0.138 0.000 0.844 347 V CB -0.371 31.556 31.823 0.175 0.000 1.097 347 V HN 0.903 nan 8.190 nan 0.000 0.453 348 H N 4.092 123.184 119.070 0.036 0.000 2.459 348 H HA 0.764 5.320 4.556 -0.000 0.000 0.332 348 H C -0.991 174.331 175.328 -0.010 0.000 1.094 348 H CA -0.870 55.185 56.048 0.011 0.000 1.224 348 H CB 1.749 31.511 29.762 -0.000 0.000 1.449 348 H HN 0.792 nan 8.280 nan 0.000 0.484 349 I N 4.443 124.652 120.570 -0.601 0.000 2.533 349 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 349 I C -1.235 174.422 176.117 -0.767 0.000 1.056 349 I CA -0.796 60.141 61.300 -0.605 0.000 1.057 349 I CB 1.611 39.345 38.000 -0.444 0.000 1.240 349 I HN 0.632 nan 8.210 nan 0.000 0.423 350 D N 6.541 126.618 120.400 -0.538 0.000 2.428 350 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 350 D C 0.175 176.385 176.300 -0.150 0.000 1.123 350 D CA -0.012 53.836 54.000 -0.254 0.000 0.869 350 D CB 0.673 41.439 40.800 -0.058 0.000 1.032 350 D HN 0.448 nan 8.370 nan 0.000 0.506 351 Y N 2.216 122.491 120.300 -0.041 0.000 2.561 351 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 351 Y C 2.253 178.162 175.900 0.015 0.000 1.141 351 Y CA 0.415 58.511 58.100 -0.006 0.000 1.303 351 Y CB -0.060 38.402 38.460 0.004 0.000 1.015 351 Y HN 0.486 nan 8.280 nan 0.000 0.547 352 N N -0.678 118.110 118.700 0.147 0.000 2.244 352 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 352 N C 0.312 175.867 175.510 0.075 0.000 1.016 352 N CA 0.997 54.113 53.050 0.110 0.000 0.866 352 N CB -0.059 38.483 38.487 0.092 0.000 0.980 352 N HN 0.192 nan 8.380 nan 0.000 0.430 353 C N 1.577 120.902 119.300 0.042 0.000 2.271 353 C HA 0.326 4.786 4.460 -0.000 0.000 0.364 353 C C 0.621 175.611 174.990 0.001 0.000 1.337 353 C CA -0.711 58.314 59.018 0.011 0.000 1.753 353 C CB -1.613 26.119 27.740 -0.013 0.000 2.123 353 C HN 0.034 nan 8.230 nan 0.000 0.577 354 V N 3.139 123.077 119.914 0.039 0.000 2.311 354 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 354 V C -2.516 173.598 176.094 0.034 0.000 1.022 354 V CA -1.865 60.480 62.300 0.075 0.000 0.830 354 V CB 1.431 33.337 31.823 0.137 0.000 1.012 354 V HN 0.253 nan 8.190 nan 0.000 0.452 355 P HA 0.327 nan 4.420 nan 0.000 0.272 355 P C -0.821 176.324 177.300 -0.259 0.000 1.223 355 P CA 0.098 63.063 63.100 -0.225 0.000 0.784 355 P CB 0.698 32.214 31.700 -0.307 0.000 0.923 356 S N 0.418 115.751 115.700 -0.612 0.000 2.513 356 S HA 0.641 5.111 4.470 -0.000 0.000 0.299 356 S C -0.852 173.206 174.600 -0.904 0.000 1.087 356 S CA -0.546 57.183 58.200 -0.786 0.000 1.012 356 S CB 1.164 63.478 63.200 -1.477 0.000 1.044 356 S HN 0.153 nan 8.310 nan 0.000 0.485 357 V N 3.400 122.960 119.914 -0.589 0.000 2.733 357 V HA 0.526 4.645 4.120 -0.000 0.000 0.306 357 V C -0.934 174.933 176.094 -0.379 0.000 1.084 357 V CA -0.834 61.129 62.300 -0.562 0.000 0.905 357 V CB 1.737 33.179 31.823 -0.634 0.000 1.010 357 V HN 0.846 nan 8.190 nan 0.000 0.424 358 I N 2.304 122.673 120.570 -0.336 0.000 2.339 358 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 358 I C -0.637 175.374 176.117 -0.176 0.000 0.994 358 I CA 0.143 61.369 61.300 -0.123 0.000 1.191 358 I CB 1.249 39.233 38.000 -0.027 0.000 1.343 358 I HN 0.548 nan 8.210 nan 0.000 0.458 359 Y N 5.157 125.441 120.300 -0.026 0.000 2.775 359 Y HA 0.227 4.777 4.550 -0.000 0.000 0.349 359 Y C 1.448 177.350 175.900 0.002 0.000 1.094 359 Y CA -0.152 57.928 58.100 -0.032 0.000 1.467 359 Y CB -1.115 37.326 38.460 -0.032 0.000 1.272 359 Y HN 0.752 nan 8.280 nan 0.000 0.515 360 T N -2.847 111.801 114.554 0.157 0.000 2.885 360 T HA 0.041 4.391 4.350 -0.000 0.000 0.356 360 T C -0.191 174.565 174.700 0.093 0.000 1.137 360 T CA -0.323 61.882 62.100 0.176 0.000 1.014 360 T CB 0.678 69.731 68.868 0.309 0.000 1.410 360 T HN 0.353 nan 8.240 nan 0.000 0.532 361 H N 1.603 120.675 119.070 0.003 0.000 2.906 361 H HA 0.385 4.941 4.556 -0.000 0.000 0.324 361 H C -2.643 172.706 175.328 0.036 0.000 0.973 361 H CA -1.807 54.192 56.048 -0.082 0.000 1.321 361 H CB 1.796 31.365 29.762 -0.322 0.000 1.535 361 H HN 0.509 nan 8.280 nan 0.000 0.518 362 P HA 0.093 nan 4.420 nan 0.000 0.274 362 P C -0.320 176.847 177.300 -0.221 0.000 1.231 362 P CA -0.416 62.416 63.100 -0.446 0.000 0.790 362 P CB 1.838 33.401 31.700 -0.228 0.000 0.951 363 E N 0.094 120.106 120.200 -0.312 0.000 2.392 363 E HA 0.336 4.686 4.350 -0.000 0.000 0.256 363 E C -0.477 175.970 176.600 -0.255 0.000 1.145 363 E CA -0.679 55.571 56.400 -0.251 0.000 0.929 363 E CB 0.486 30.017 29.700 -0.282 0.000 0.998 363 E HN 0.151 nan 8.360 nan 0.000 0.442 364 V N 0.674 120.407 119.914 -0.302 0.000 2.569 364 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 364 V C -0.732 175.259 176.094 -0.172 0.000 1.044 364 V CA -0.627 61.535 62.300 -0.229 0.000 0.874 364 V CB 1.507 33.077 31.823 -0.423 0.000 1.002 364 V HN 0.812 nan 8.190 nan 0.000 0.424 365 A N 4.702 127.484 122.820 -0.064 0.000 2.515 365 A HA 1.033 5.353 4.320 -0.000 0.000 0.298 365 A C -1.588 176.029 177.584 0.055 0.000 1.059 365 A CA -0.612 51.307 52.037 -0.197 0.000 0.698 365 A CB 1.730 20.565 19.000 -0.275 0.000 1.289 365 A HN 1.446 nan 8.150 nan 0.000 0.404 366 W N 0.223 121.444 121.300 -0.131 0.000 3.074 366 W HA 0.757 5.416 4.660 -0.000 0.000 0.332 366 W C -1.939 174.467 176.519 -0.190 0.000 1.253 366 W CA -1.175 56.055 57.345 -0.191 0.000 1.180 366 W CB 1.122 30.482 29.460 -0.167 0.000 1.445 366 W HN 1.009 nan 8.180 nan 0.000 0.573 367 V N 2.646 122.542 119.914 -0.030 0.000 3.048 367 V HA 0.850 4.970 4.120 -0.000 0.000 0.303 367 V C 0.200 176.292 176.094 -0.003 0.000 1.214 367 V CA 0.375 62.659 62.300 -0.027 0.000 0.984 367 V CB 1.321 33.098 31.823 -0.076 0.000 1.054 367 V HN 2.235 nan 8.190 nan 0.000 0.430 368 G N 5.119 113.955 108.800 0.059 0.000 2.545 368 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 368 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 368 G C -0.811 174.139 174.900 0.084 0.000 1.314 368 G CA -0.093 45.041 45.100 0.056 0.000 0.906 368 G HN 0.931 nan 8.290 nan 0.000 0.563 369 K N 0.614 121.054 120.400 0.067 0.000 2.154 369 K HA 0.582 4.902 4.320 -0.000 0.000 0.264 369 K C 0.950 177.625 176.600 0.125 0.000 1.008 369 K CA 0.262 56.590 56.287 0.067 0.000 0.937 369 K CB 1.431 33.940 32.500 0.016 0.000 1.002 369 K HN 1.081 nan 8.250 nan 0.000 0.469 370 S N -0.155 115.584 115.700 0.065 0.000 2.713 370 S HA 0.158 4.628 4.470 -0.000 0.000 0.277 370 S C 1.111 175.599 174.600 -0.187 0.000 1.168 370 S CA -0.530 57.651 58.200 -0.033 0.000 0.994 370 S CB 1.304 64.404 63.200 -0.166 0.000 1.054 370 S HN 0.615 nan 8.310 nan 0.000 0.555 371 E N 0.272 120.296 120.200 -0.294 0.000 2.118 371 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 371 E C 1.655 178.169 176.600 -0.143 0.000 0.992 371 E CA 1.568 57.788 56.400 -0.300 0.000 0.804 371 E CB -0.085 29.496 29.700 -0.199 0.000 0.741 371 E HN 0.730 nan 8.360 nan 0.000 0.458 372 E N 0.269 120.397 120.200 -0.121 0.000 2.072 372 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 372 E C 1.964 178.541 176.600 -0.040 0.000 0.982 372 E CA 0.919 57.280 56.400 -0.065 0.000 0.803 372 E CB -0.037 29.610 29.700 -0.087 0.000 0.755 372 E HN 0.265 nan 8.360 nan 0.000 0.453 373 Q N 0.178 119.946 119.800 -0.054 0.000 2.119 373 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 373 Q C 2.116 178.111 176.000 -0.008 0.000 0.972 373 Q CA 0.861 56.652 55.803 -0.021 0.000 0.847 373 Q CB -0.104 28.628 28.738 -0.010 0.000 0.903 373 Q HN 0.267 nan 8.270 nan 0.000 0.433 374 L N 0.562 121.758 121.223 -0.045 0.000 2.141 374 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 374 L C 2.112 179.053 176.870 0.118 0.000 1.094 374 L CA 1.118 55.957 54.840 -0.003 0.000 0.763 374 L CB -0.213 41.737 42.059 -0.180 0.000 0.908 374 L HN 0.211 nan 8.230 nan 0.000 0.437 375 K N 0.202 120.677 120.400 0.126 0.000 2.007 375 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 375 K C 1.846 178.487 176.600 0.069 0.000 1.047 375 K CA 1.184 57.547 56.287 0.128 0.000 0.937 375 K CB -0.138 32.423 32.500 0.102 0.000 0.718 375 K HN 0.272 nan 8.250 nan 0.000 0.438 376 E N 0.980 121.206 120.200 0.044 0.000 2.267 376 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 376 E C 1.676 178.297 176.600 0.035 0.000 0.998 376 E CA 1.021 57.440 56.400 0.031 0.000 0.830 376 E CB 0.075 29.788 29.700 0.021 0.000 0.751 376 E HN 0.339 nan 8.360 nan 0.000 0.491 377 E N -1.024 119.203 120.200 0.045 0.000 2.276 377 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 377 E C 0.939 177.568 176.600 0.048 0.000 0.983 377 E CA 0.439 56.866 56.400 0.044 0.000 0.861 377 E CB 0.590 30.318 29.700 0.047 0.000 0.817 377 E HN 0.313 nan 8.360 nan 0.000 0.485 378 G N 1.527 110.363 108.800 0.060 0.000 2.145 378 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.176 378 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.176 378 G C -0.038 174.900 174.900 0.063 0.000 1.013 378 G CA -0.289 44.842 45.100 0.052 0.000 0.689 378 G HN 0.112 nan 8.290 nan 0.000 0.506 379 I N 0.770 121.401 120.570 0.102 0.000 2.336 379 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 379 I C 0.446 176.660 176.117 0.163 0.000 0.991 379 I CA -0.889 60.486 61.300 0.125 0.000 1.227 379 I CB 1.547 39.630 38.000 0.138 0.000 1.366 379 I HN 0.094 nan 8.210 nan 0.000 0.466 380 E N 7.585 127.834 120.200 0.080 0.000 2.104 380 E HA 0.137 4.487 4.350 -0.000 0.000 0.278 380 E C -1.374 175.255 176.600 0.049 0.000 1.127 380 E CA 0.103 56.503 56.400 -0.000 0.000 0.897 380 E CB 0.101 29.795 29.700 -0.011 0.000 1.043 380 E HN 0.357 nan 8.360 nan 0.000 0.410 381 Y N 1.708 122.013 120.300 0.009 0.000 2.662 381 Y HA 0.678 5.227 4.550 -0.000 0.000 0.335 381 Y C -0.643 175.262 175.900 0.007 0.000 1.066 381 Y CA -1.441 56.666 58.100 0.013 0.000 1.116 381 Y CB 1.036 39.508 38.460 0.020 0.000 1.308 381 Y HN 0.302 nan 8.280 nan 0.000 0.502 382 K N 0.806 121.356 120.400 0.250 0.000 2.443 382 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 382 K C -2.073 174.672 176.600 0.241 0.000 0.972 382 K CA -1.072 55.307 56.287 0.153 0.000 0.833 382 K CB 2.661 35.199 32.500 0.063 0.000 1.317 382 K HN 0.873 nan 8.250 nan 0.000 0.441 383 V N 0.015 120.030 119.914 0.167 0.000 2.656 383 V HA 0.824 4.944 4.120 -0.000 0.000 0.307 383 V C -0.851 175.295 176.094 0.087 0.000 1.051 383 V CA -0.073 62.309 62.300 0.137 0.000 0.893 383 V CB 1.605 33.516 31.823 0.148 0.000 0.999 383 V HN 0.994 nan 8.190 nan 0.000 0.426 384 G N 4.575 113.420 108.800 0.075 0.000 2.495 384 G HA2 0.702 4.662 3.960 -0.000 0.000 0.318 384 G HA3 0.702 4.662 3.960 -0.000 0.000 0.318 384 G C -1.352 173.594 174.900 0.076 0.000 1.257 384 G CA -0.819 44.325 45.100 0.074 0.000 0.962 384 G HN 0.795 nan 8.290 nan 0.000 0.483 385 K N 0.579 121.038 120.400 0.100 0.000 2.468 385 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 385 K C -2.087 174.588 176.600 0.125 0.000 0.932 385 K CA -0.705 55.634 56.287 0.087 0.000 0.794 385 K CB 2.920 35.453 32.500 0.055 0.000 1.241 385 K HN 0.381 nan 8.250 nan 0.000 0.428 386 F N 5.021 124.904 119.950 -0.111 0.000 2.579 386 F HA 0.366 4.893 4.527 -0.000 0.000 0.325 386 F C -2.526 173.050 175.800 -0.374 0.000 1.162 386 F CA -2.039 55.840 58.000 -0.202 0.000 0.946 386 F CB 1.618 40.510 39.000 -0.181 0.000 1.211 386 F HN 0.306 nan 8.300 nan 0.000 0.447 387 P HA 0.174 nan 4.420 nan 0.000 0.281 387 P C 0.303 177.374 177.300 -0.382 0.000 1.249 387 P CA -0.124 62.653 63.100 -0.538 0.000 0.810 387 P CB 1.165 32.423 31.700 -0.737 0.000 1.008 388 F N 1.196 121.120 119.950 -0.043 0.000 2.407 388 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 388 F C 2.608 178.404 175.800 -0.006 0.000 1.097 388 F CA 1.426 59.455 58.000 0.047 0.000 1.422 388 F CB -1.243 37.785 39.000 0.048 0.000 1.067 388 F HN 0.336 nan 8.300 nan 0.000 0.539 389 A N -0.012 122.830 122.820 0.037 0.000 2.032 389 A HA -0.107 4.213 4.320 -0.000 0.000 0.221 389 A C 2.311 179.887 177.584 -0.013 0.000 1.165 389 A CA 1.765 53.803 52.037 0.001 0.000 0.645 389 A CB -1.010 17.957 19.000 -0.055 0.000 0.807 389 A HN 0.283 nan 8.150 nan 0.000 0.453 390 A N -0.838 121.908 122.820 -0.124 0.000 2.218 390 A HA 0.101 4.421 4.320 -0.000 0.000 0.209 390 A C 1.024 178.791 177.584 0.306 0.000 1.168 390 A CA -0.050 51.980 52.037 -0.012 0.000 0.804 390 A CB -0.335 18.453 19.000 -0.352 0.000 0.834 390 A HN 0.541 nan 8.150 nan 0.000 0.482 391 N N 0.449 119.375 118.700 0.376 0.000 2.470 391 N HA 0.089 4.829 4.740 -0.000 0.000 0.268 391 N C 0.614 176.253 175.510 0.214 0.000 1.136 391 N CA 0.190 53.446 53.050 0.345 0.000 0.961 391 N CB 0.919 39.655 38.487 0.416 0.000 1.067 391 N HN 0.176 nan 8.380 nan 0.000 0.468 392 S N 3.635 119.421 115.700 0.142 0.000 2.344 392 S HA -0.179 4.291 4.470 -0.000 0.000 0.217 392 S C 1.758 176.391 174.600 0.055 0.000 1.033 392 S CA 1.014 59.268 58.200 0.090 0.000 1.017 392 S CB -0.241 62.992 63.200 0.056 0.000 0.941 392 S HN 0.680 nan 8.310 nan 0.000 0.430 393 R N 1.665 122.166 120.500 0.001 0.000 2.165 393 R HA -0.198 4.142 4.340 -0.000 0.000 0.254 393 R C 2.060 178.397 176.300 0.061 0.000 1.153 393 R CA 1.927 58.036 56.100 0.016 0.000 0.971 393 R CB -0.806 29.498 30.300 0.008 0.000 0.878 393 R HN 0.383 nan 8.270 nan 0.000 0.449 394 A N -0.125 122.762 122.820 0.111 0.000 1.872 394 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 394 A C 2.068 179.713 177.584 0.103 0.000 1.187 394 A CA 1.641 53.745 52.037 0.112 0.000 0.614 394 A CB -0.490 18.633 19.000 0.204 0.000 0.826 394 A HN 0.297 nan 8.150 nan 0.000 0.442 395 K N -0.003 120.465 120.400 0.114 0.000 2.097 395 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 395 K C 1.770 178.416 176.600 0.077 0.000 1.049 395 K CA 2.164 58.508 56.287 0.095 0.000 0.933 395 K CB -0.776 31.783 32.500 0.098 0.000 0.717 395 K HN 0.438 nan 8.250 nan 0.000 0.442 396 T N 0.269 114.865 114.554 0.070 0.000 2.962 396 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 396 T C 0.857 175.590 174.700 0.055 0.000 1.088 396 T CA 1.521 63.656 62.100 0.057 0.000 1.127 396 T CB -0.330 68.566 68.868 0.047 0.000 0.883 396 T HN 0.443 nan 8.240 nan 0.000 0.493 397 N N 1.048 119.785 118.700 0.061 0.000 2.270 397 N HA 0.452 5.192 4.740 -0.000 0.000 0.198 397 N C 0.465 176.021 175.510 0.076 0.000 1.117 397 N CA 0.119 53.209 53.050 0.067 0.000 0.845 397 N CB 0.253 38.781 38.487 0.069 0.000 0.980 397 N HN 0.271 nan 8.380 nan 0.000 0.486 398 A N 2.009 124.873 122.820 0.074 0.000 2.416 398 A HA -0.195 4.125 4.320 -0.000 0.000 0.293 398 A C -0.371 177.268 177.584 0.091 0.000 1.452 398 A CA 0.940 53.023 52.037 0.077 0.000 0.738 398 A CB -1.480 17.562 19.000 0.070 0.000 1.123 398 A HN 0.459 nan 8.150 nan 0.000 0.389 399 D N 0.338 120.794 120.400 0.093 0.000 2.527 399 D HA 0.357 4.997 4.640 -0.000 0.000 0.242 399 D C 0.453 176.797 176.300 0.074 0.000 1.285 399 D CA 0.527 54.591 54.000 0.105 0.000 0.886 399 D CB 0.111 40.985 40.800 0.122 0.000 1.402 399 D HN 0.654 nan 8.370 nan 0.000 0.528 400 T N -0.876 113.729 114.554 0.086 0.000 3.313 400 T HA 0.338 4.688 4.350 -0.000 0.000 0.263 400 T C -0.046 174.721 174.700 0.112 0.000 0.983 400 T CA -0.703 61.461 62.100 0.107 0.000 0.963 400 T CB 0.244 69.169 68.868 0.095 0.000 1.141 400 T HN -0.049 nan 8.240 nan 0.000 0.526 401 D N 1.619 122.066 120.400 0.079 0.000 2.225 401 D HA 0.628 5.268 4.640 -0.000 0.000 0.248 401 D C 0.968 177.354 176.300 0.145 0.000 1.096 401 D CA 0.847 54.896 54.000 0.082 0.000 0.863 401 D CB 1.309 42.136 40.800 0.046 0.000 1.156 401 D HN 0.660 nan 8.370 nan 0.000 0.450 402 G N 1.017 109.914 108.800 0.161 0.000 2.526 402 G HA2 0.051 4.011 3.960 -0.000 0.000 0.250 402 G HA3 0.051 4.011 3.960 -0.000 0.000 0.250 402 G C -0.518 174.514 174.900 0.219 0.000 1.289 402 G CA -0.138 45.079 45.100 0.196 0.000 0.947 402 G HN 0.651 nan 8.290 nan 0.000 0.517 403 M N -2.461 117.242 119.600 0.173 0.000 2.755 403 M HA 0.811 5.291 4.480 -0.000 0.000 0.273 403 M C -1.292 175.025 176.300 0.029 0.000 1.278 403 M CA -1.149 54.147 55.300 -0.006 0.000 0.819 403 M CB 2.005 34.583 32.600 -0.038 0.000 1.694 403 M HN 0.929 nan 8.290 nan 0.000 0.460 404 V N 1.873 121.752 119.914 -0.059 0.000 2.384 404 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 404 V C -0.510 175.632 176.094 0.080 0.000 1.020 404 V CA -0.558 61.778 62.300 0.060 0.000 0.850 404 V CB 1.490 33.335 31.823 0.037 0.000 0.987 404 V HN 0.762 nan 8.190 nan 0.000 0.436 405 K N 5.752 126.229 120.400 0.128 0.000 2.240 405 K HA 0.562 4.882 4.320 -0.000 0.000 0.271 405 K C -1.232 175.470 176.600 0.170 0.000 1.018 405 K CA -0.572 55.781 56.287 0.109 0.000 0.874 405 K CB 1.015 33.539 32.500 0.042 0.000 1.098 405 K HN 0.478 nan 8.250 nan 0.000 0.458 406 I N 5.460 126.092 120.570 0.104 0.000 2.493 406 I HA 0.344 4.514 4.170 -0.000 0.000 0.298 406 I C -0.203 175.968 176.117 0.090 0.000 0.998 406 I CA -0.947 60.411 61.300 0.097 0.000 1.137 406 I CB 1.650 39.649 38.000 -0.001 0.000 1.310 406 I HN 0.559 nan 8.210 nan 0.000 0.445 407 L N 4.859 126.137 121.223 0.092 0.000 2.316 407 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 407 L C 0.273 177.186 176.870 0.071 0.000 1.006 407 L CA -0.402 54.470 54.840 0.054 0.000 0.836 407 L CB 1.758 43.794 42.059 -0.037 0.000 1.221 407 L HN 0.690 nan 8.230 nan 0.000 0.418 408 G N 1.895 110.758 108.800 0.106 0.000 2.448 408 G HA2 0.475 4.435 3.960 -0.000 0.000 0.324 408 G HA3 0.475 4.435 3.960 -0.000 0.000 0.324 408 G C -0.851 174.130 174.900 0.134 0.000 1.203 408 G CA -0.448 44.709 45.100 0.095 0.000 0.954 408 G HN 0.577 nan 8.290 nan 0.000 0.480 409 Q N 0.729 120.595 119.800 0.110 0.000 2.337 409 Q HA 0.206 4.546 4.340 -0.000 0.000 0.270 409 Q C 1.375 177.429 176.000 0.089 0.000 1.002 409 Q CA 0.020 55.894 55.803 0.118 0.000 0.888 409 Q CB 1.288 30.078 28.738 0.087 0.000 1.222 409 Q HN 0.587 nan 8.270 nan 0.000 0.400 410 K N 2.313 122.760 120.400 0.078 0.000 2.147 410 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 410 K C 1.632 178.246 176.600 0.024 0.000 1.049 410 K CA 1.659 57.967 56.287 0.036 0.000 0.936 410 K CB -0.070 32.428 32.500 -0.004 0.000 0.722 410 K HN 0.708 nan 8.250 nan 0.000 0.446 411 S N -0.741 114.976 115.700 0.028 0.000 2.384 411 S HA -0.054 4.416 4.470 -0.000 0.000 0.217 411 S C 1.675 176.291 174.600 0.026 0.000 1.041 411 S CA 1.165 59.377 58.200 0.021 0.000 0.948 411 S CB -0.317 62.894 63.200 0.018 0.000 0.872 411 S HN 0.506 nan 8.310 nan 0.000 0.512 412 T N -0.802 113.773 114.554 0.034 0.000 3.148 412 T HA 0.148 4.498 4.350 -0.000 0.000 0.253 412 T C 0.630 175.354 174.700 0.039 0.000 1.134 412 T CA 0.967 63.088 62.100 0.035 0.000 1.051 412 T CB -0.547 68.344 68.868 0.038 0.000 0.959 412 T HN 0.508 nan 8.240 nan 0.000 0.525 413 D N 0.940 121.365 120.400 0.043 0.000 3.018 413 D HA -0.230 4.410 4.640 -0.000 0.000 0.224 413 D C 0.267 176.596 176.300 0.049 0.000 1.185 413 D CA 0.591 54.619 54.000 0.046 0.000 0.858 413 D CB -1.165 39.658 40.800 0.039 0.000 1.112 413 D HN 0.589 nan 8.370 nan 0.000 0.415 414 R N -0.061 120.471 120.500 0.054 0.000 2.484 414 R HA 0.223 4.563 4.340 -0.000 0.000 0.293 414 R C -0.128 176.210 176.300 0.063 0.000 1.023 414 R CA -0.273 55.863 56.100 0.059 0.000 1.037 414 R CB 0.527 30.863 30.300 0.060 0.000 0.951 414 R HN 0.005 nan 8.270 nan 0.000 0.418 415 V N 7.543 127.496 119.914 0.064 0.000 2.493 415 V HA -0.055 4.065 4.120 -0.000 0.000 0.292 415 V C 1.265 177.400 176.094 0.067 0.000 1.016 415 V CA 0.481 62.820 62.300 0.065 0.000 1.097 415 V CB 0.708 32.577 31.823 0.076 0.000 0.947 415 V HN 0.791 nan 8.190 nan 0.000 0.479 416 L N 3.978 125.237 121.223 0.060 0.000 2.693 416 L HA 0.557 4.896 4.340 -0.000 0.000 0.235 416 L C 0.926 177.821 176.870 0.043 0.000 1.127 416 L CA 0.452 55.322 54.840 0.049 0.000 0.914 416 L CB 0.324 42.406 42.059 0.037 0.000 1.193 416 L HN 0.848 nan 8.230 nan 0.000 0.502 417 G N 0.183 109.013 108.800 0.049 0.000 2.503 417 G HA2 0.577 4.537 3.960 -0.000 0.000 0.305 417 G HA3 0.577 4.537 3.960 -0.000 0.000 0.305 417 G C -1.923 172.988 174.900 0.019 0.000 1.575 417 G CA -0.013 45.099 45.100 0.020 0.000 0.890 417 G HN -0.016 nan 8.290 nan 0.000 0.612 418 A N 2.454 125.192 122.820 -0.136 0.000 2.356 418 A HA 0.909 5.229 4.320 -0.000 0.000 0.310 418 A C -0.791 176.695 177.584 -0.164 0.000 1.075 418 A CA -0.741 51.317 52.037 0.035 0.000 0.746 418 A CB 1.162 20.271 19.000 0.182 0.000 1.221 418 A HN 0.801 nan 8.150 nan 0.000 0.443 419 H N 2.161 121.328 119.070 0.162 0.000 2.744 419 H HA 0.465 5.021 4.556 -0.000 0.000 0.339 419 H C -1.531 173.888 175.328 0.151 0.000 1.004 419 H CA -0.369 55.783 56.048 0.173 0.000 1.257 419 H CB 1.761 31.570 29.762 0.078 0.000 1.552 419 H HN 0.491 nan 8.280 nan 0.000 0.522 420 I N 3.972 124.691 120.570 0.249 0.000 2.382 420 I HA 0.072 4.242 4.170 -0.000 0.000 0.286 420 I C -0.655 175.559 176.117 0.162 0.000 1.002 420 I CA -0.562 60.868 61.300 0.216 0.000 1.135 420 I CB 1.712 39.823 38.000 0.184 0.000 1.288 420 I HN 0.272 nan 8.210 nan 0.000 0.448 421 L N 7.328 128.657 121.223 0.176 0.000 2.280 421 L HA 0.981 5.321 4.340 -0.000 0.000 0.287 421 L C 0.071 177.035 176.870 0.157 0.000 1.023 421 L CA 0.334 55.235 54.840 0.101 0.000 0.819 421 L CB 0.458 42.574 42.059 0.095 0.000 1.212 421 L HN 0.752 nan 8.230 nan 0.000 0.420 422 G N 4.580 113.364 108.800 -0.027 0.000 2.356 422 G HA2 0.176 4.136 3.960 -0.000 0.000 0.288 422 G HA3 0.176 4.136 3.960 -0.000 0.000 0.288 422 G C -3.373 171.250 174.900 -0.463 0.000 1.302 422 G CA -0.674 44.281 45.100 -0.241 0.000 0.887 422 G HN 0.470 nan 8.290 nan 0.000 0.521 423 P HA 0.361 nan 4.420 nan 0.000 0.271 423 P C 1.027 178.102 177.300 -0.375 0.000 1.216 423 P CA 1.665 64.485 63.100 -0.466 0.000 0.776 423 P CB 0.937 32.423 31.700 -0.357 0.000 0.881 424 G N 2.319 110.996 108.800 -0.205 0.000 2.187 424 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 424 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 424 G C 1.124 175.947 174.900 -0.128 0.000 1.000 424 G CA 0.502 45.524 45.100 -0.129 0.000 0.718 424 G HN 0.717 nan 8.290 nan 0.000 0.519 425 A N -0.104 122.618 122.820 -0.163 0.000 1.940 425 A HA 0.224 4.544 4.320 -0.000 0.000 0.219 425 A C 2.799 180.265 177.584 -0.196 0.000 1.176 425 A CA 2.224 54.181 52.037 -0.134 0.000 0.631 425 A CB -0.905 18.012 19.000 -0.138 0.000 0.814 425 A HN 1.597 nan 8.150 nan 0.000 0.446 426 G N -0.728 107.916 108.800 -0.260 0.000 2.422 426 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 426 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 426 G C 1.414 176.196 174.900 -0.196 0.000 1.146 426 G CA 0.996 45.906 45.100 -0.318 0.000 0.769 426 G HN 0.525 nan 8.290 nan 0.000 0.547 427 E N -0.410 119.710 120.200 -0.133 0.000 2.190 427 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 427 E C 2.337 178.854 176.600 -0.138 0.000 0.978 427 E CA 0.072 56.408 56.400 -0.107 0.000 0.839 427 E CB -0.202 29.462 29.700 -0.060 0.000 0.787 427 E HN 0.456 nan 8.360 nan 0.000 0.473 428 M N 0.662 120.176 119.600 -0.144 0.000 2.065 428 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 428 M C 2.311 178.431 176.300 -0.299 0.000 1.071 428 M CA 1.134 56.311 55.300 -0.205 0.000 1.109 428 M CB -0.222 32.301 32.600 -0.129 0.000 1.313 428 M HN -0.045 nan 8.290 nan 0.000 0.408 429 V N 1.207 120.977 119.914 -0.239 0.000 2.736 429 V HA -0.370 3.750 4.120 -0.000 0.000 0.262 429 V C 1.284 177.236 176.094 -0.237 0.000 1.114 429 V CA 2.553 64.709 62.300 -0.239 0.000 1.133 429 V CB -0.947 30.736 31.823 -0.233 0.000 0.703 429 V HN 0.627 nan 8.190 nan 0.000 0.495 430 N N -0.540 118.027 118.700 -0.222 0.000 2.220 430 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 430 N C 1.856 177.268 175.510 -0.163 0.000 1.023 430 N CA 1.070 54.012 53.050 -0.179 0.000 0.856 430 N CB -0.302 38.096 38.487 -0.149 0.000 0.997 430 N HN 0.534 nan 8.380 nan 0.000 0.429 431 E N 1.098 121.180 120.200 -0.198 0.000 2.113 431 E HA -0.354 3.996 4.350 -0.000 0.000 0.210 431 E C 1.857 178.356 176.600 -0.168 0.000 1.040 431 E CA 1.596 57.880 56.400 -0.192 0.000 0.847 431 E CB -0.152 29.372 29.700 -0.294 0.000 0.755 431 E HN 0.397 nan 8.360 nan 0.000 0.459 432 A N 1.300 123.919 122.820 -0.335 0.000 1.852 432 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 432 A C 2.514 180.108 177.584 0.016 0.000 1.215 432 A CA 3.026 55.024 52.037 -0.066 0.000 0.641 432 A CB -1.428 17.517 19.000 -0.091 0.000 0.838 432 A HN 0.505 nan 8.150 nan 0.000 0.450 433 A N -0.805 121.982 122.820 -0.054 0.000 1.957 433 A HA -0.287 4.032 4.320 -0.000 0.000 0.224 433 A C 2.217 179.786 177.584 -0.027 0.000 1.287 433 A CA 2.486 54.493 52.037 -0.049 0.000 0.682 433 A CB -0.968 17.974 19.000 -0.096 0.000 0.833 433 A HN 1.052 nan 8.150 nan 0.000 0.482 434 L N -0.835 120.378 121.223 -0.017 0.000 2.017 434 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 434 L C 2.766 179.694 176.870 0.096 0.000 1.073 434 L CA 2.440 57.285 54.840 0.009 0.000 0.745 434 L CB -0.751 41.337 42.059 0.049 0.000 0.894 434 L HN 0.379 nan 8.230 nan 0.000 0.432 435 A N -0.837 122.083 122.820 0.166 0.000 1.933 435 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 435 A C 2.240 179.943 177.584 0.199 0.000 1.175 435 A CA 1.891 54.074 52.037 0.244 0.000 0.628 435 A CB -0.972 18.188 19.000 0.268 0.000 0.814 435 A HN 0.464 nan 8.150 nan 0.000 0.444 436 L N -0.318 120.983 121.223 0.129 0.000 2.046 436 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 436 L C 2.126 179.029 176.870 0.056 0.000 1.077 436 L CA 2.328 57.222 54.840 0.091 0.000 0.747 436 L CB -0.462 41.635 42.059 0.063 0.000 0.896 436 L HN 0.453 nan 8.230 nan 0.000 0.432 437 E N -2.093 118.102 120.200 -0.010 0.000 2.409 437 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 437 E C 1.106 177.625 176.600 -0.135 0.000 1.024 437 E CA 0.636 56.978 56.400 -0.096 0.000 0.861 437 E CB -0.007 29.573 29.700 -0.201 0.000 0.788 437 E HN 0.530 nan 8.360 nan 0.000 0.521 438 Y N -0.848 119.476 120.300 0.041 0.000 2.457 438 Y HA 0.262 4.812 4.550 -0.000 0.000 0.263 438 Y C 1.394 177.317 175.900 0.039 0.000 1.164 438 Y CA 0.313 58.436 58.100 0.037 0.000 1.274 438 Y CB 0.612 39.095 38.460 0.038 0.000 1.097 438 Y HN 0.039 nan 8.280 nan 0.000 0.523 439 G N 1.017 109.922 108.800 0.175 0.000 2.323 439 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.292 439 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.292 439 G C 0.519 175.495 174.900 0.127 0.000 1.040 439 G CA 0.109 45.286 45.100 0.128 0.000 0.942 439 G HN 0.633 nan 8.290 nan 0.000 0.506 440 A N -0.283 122.627 122.820 0.150 0.000 2.492 440 A HA 0.665 4.985 4.320 -0.000 0.000 0.236 440 A C 1.077 178.710 177.584 0.082 0.000 1.078 440 A CA 0.976 53.082 52.037 0.116 0.000 0.773 440 A CB 0.321 19.407 19.000 0.143 0.000 1.023 440 A HN 2.103 nan 8.150 nan 0.000 0.504 441 S N -0.530 115.204 115.700 0.057 0.000 2.578 441 S HA 0.354 4.824 4.470 -0.000 0.000 0.301 441 S C 0.860 175.475 174.600 0.025 0.000 1.091 441 S CA -0.224 58.002 58.200 0.043 0.000 1.032 441 S CB 0.841 64.062 63.200 0.036 0.000 1.064 441 S HN 0.842 nan 8.310 nan 0.000 0.508 442 C N 1.009 120.316 119.300 0.011 0.000 2.403 442 C HA -0.081 4.379 4.460 -0.000 0.000 0.282 442 C C 2.532 177.508 174.990 -0.024 0.000 1.297 442 C CA 0.814 59.816 59.018 -0.026 0.000 1.785 442 C CB -1.544 26.186 27.740 -0.017 0.000 1.963 442 C HN 1.005 nan 8.230 nan 0.000 0.507 443 E N 1.078 121.281 120.200 0.005 0.000 2.028 443 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 443 E C 1.691 178.292 176.600 0.001 0.000 0.988 443 E CA 1.243 57.648 56.400 0.009 0.000 0.799 443 E CB -0.202 29.513 29.700 0.025 0.000 0.755 443 E HN 0.582 nan 8.360 nan 0.000 0.447 444 D N 0.943 121.349 120.400 0.010 0.000 2.116 444 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 444 D C 1.913 178.230 176.300 0.028 0.000 0.998 444 D CA 0.799 54.808 54.000 0.014 0.000 0.836 444 D CB -0.267 40.546 40.800 0.021 0.000 0.951 444 D HN 0.225 nan 8.370 nan 0.000 0.449 445 I N 0.910 121.496 120.570 0.027 0.000 2.353 445 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 445 I C 2.086 178.217 176.117 0.024 0.000 1.119 445 I CA 0.922 62.260 61.300 0.062 0.000 1.417 445 I CB -0.614 37.414 38.000 0.046 0.000 1.078 445 I HN -0.172 nan 8.210 nan 0.000 0.421 446 A N 1.061 123.846 122.820 -0.059 0.000 1.908 446 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 446 A C 2.176 179.741 177.584 -0.031 0.000 1.181 446 A CA 1.463 53.449 52.037 -0.085 0.000 0.627 446 A CB -0.661 18.280 19.000 -0.097 0.000 0.818 446 A HN 0.413 nan 8.150 nan 0.000 0.445 447 R N -0.789 119.708 120.500 -0.005 0.000 2.346 447 R HA 0.150 4.490 4.340 -0.000 0.000 0.199 447 R C -0.283 176.044 176.300 0.045 0.000 1.015 447 R CA 0.035 56.139 56.100 0.008 0.000 1.058 447 R CB -0.424 29.876 30.300 -0.001 0.000 0.921 447 R HN 0.318 nan 8.270 nan 0.000 0.475 448 V N -0.197 119.783 119.914 0.110 0.000 2.509 448 V HA 0.049 4.169 4.120 -0.000 0.000 0.284 448 V C 0.144 176.366 176.094 0.214 0.000 1.047 448 V CA -1.067 61.314 62.300 0.136 0.000 0.952 448 V CB 1.567 33.478 31.823 0.148 0.000 0.988 448 V HN 0.210 nan 8.190 nan 0.000 0.469 449 C N 6.808 126.165 119.300 0.094 0.000 2.459 449 C HA 0.334 4.794 4.460 -0.000 0.000 0.358 449 C C 0.388 175.446 174.990 0.114 0.000 1.162 449 C CA -0.524 58.557 59.018 0.105 0.000 1.559 449 C CB -2.162 25.603 27.740 0.041 0.000 2.132 449 C HN 0.872 nan 8.230 nan 0.000 0.536 450 H N 3.150 122.239 119.070 0.032 0.000 2.502 450 H HA 0.523 5.079 4.556 -0.000 0.000 0.327 450 H C 0.598 175.959 175.328 0.054 0.000 1.099 450 H CA 0.455 56.530 56.048 0.045 0.000 1.323 450 H CB 1.036 30.831 29.762 0.055 0.000 1.450 450 H HN 0.804 nan 8.280 nan 0.000 0.502 451 A N 2.413 125.320 122.820 0.144 0.000 2.371 451 A HA 0.247 4.567 4.320 -0.000 0.000 0.257 451 A C -0.353 177.318 177.584 0.145 0.000 1.089 451 A CA -0.105 52.003 52.037 0.118 0.000 0.794 451 A CB -0.069 18.972 19.000 0.068 0.000 1.029 451 A HN 0.867 nan 8.150 nan 0.000 0.488 452 H N 1.277 120.377 119.070 0.049 0.000 2.479 452 H HA 0.620 5.176 4.556 -0.000 0.000 0.335 452 H C -2.211 173.142 175.328 0.042 0.000 1.142 452 H CA -1.309 54.766 56.048 0.045 0.000 1.234 452 H CB 1.195 30.978 29.762 0.035 0.000 1.503 452 H HN 0.556 nan 8.280 nan 0.000 0.510 453 P HA 0.240 nan 4.420 nan 0.000 0.296 453 P C -1.237 175.922 177.300 -0.236 0.000 1.306 453 P CA -0.642 62.017 63.100 -0.733 0.000 0.818 453 P CB 1.449 32.709 31.700 -0.734 0.000 0.969 454 T N -0.538 113.935 114.554 -0.135 0.000 2.906 454 T HA 0.274 4.624 4.350 -0.000 0.000 0.295 454 T C 1.156 175.887 174.700 0.052 0.000 1.075 454 T CA -0.896 61.198 62.100 -0.011 0.000 1.005 454 T CB 0.853 69.745 68.868 0.040 0.000 1.136 454 T HN -0.044 nan 8.240 nan 0.000 0.498 455 L N 1.290 122.573 121.223 0.100 0.000 2.043 455 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 455 L C 2.874 179.898 176.870 0.257 0.000 1.075 455 L CA 1.807 56.784 54.840 0.229 0.000 0.752 455 L CB -2.024 40.114 42.059 0.131 0.000 0.891 455 L HN 0.913 nan 8.230 nan 0.000 0.432 456 S N -0.681 115.122 115.700 0.172 0.000 2.407 456 S HA -0.269 4.200 4.470 -0.000 0.000 0.235 456 S C 1.939 176.628 174.600 0.148 0.000 1.036 456 S CA 1.619 59.942 58.200 0.206 0.000 1.013 456 S CB -0.084 63.266 63.200 0.250 0.000 0.820 456 S HN 0.454 nan 8.310 nan 0.000 0.476 457 E N 0.427 120.655 120.200 0.047 0.000 2.153 457 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 457 E C 1.966 178.371 176.600 -0.325 0.000 0.988 457 E CA 0.972 57.304 56.400 -0.113 0.000 0.811 457 E CB -0.231 29.436 29.700 -0.054 0.000 0.746 457 E HN 0.526 nan 8.360 nan 0.000 0.466 458 A N -0.107 122.527 122.820 -0.310 0.000 2.067 458 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 458 A C 1.873 179.268 177.584 -0.315 0.000 1.158 458 A CA 0.782 52.460 52.037 -0.597 0.000 0.661 458 A CB -0.650 18.034 19.000 -0.527 0.000 0.801 458 A HN 0.486 nan 8.150 nan 0.000 0.452 459 F N 0.485 120.286 119.950 -0.248 0.000 2.259 459 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 459 F C 2.215 177.880 175.800 -0.225 0.000 1.088 459 F CA 1.592 59.500 58.000 -0.153 0.000 1.358 459 F CB -0.179 38.795 39.000 -0.044 0.000 1.040 459 F HN 0.204 nan 8.300 nan 0.000 0.505 460 R N 0.508 120.761 120.500 -0.410 0.000 2.073 460 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 460 R C 2.088 178.126 176.300 -0.438 0.000 1.120 460 R CA 1.695 57.447 56.100 -0.580 0.000 0.967 460 R CB -0.363 29.482 30.300 -0.759 0.000 0.862 460 R HN 0.347 nan 8.270 nan 0.000 0.436 461 E N -0.242 119.674 120.200 -0.473 0.000 2.268 461 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 461 E C 1.658 178.176 176.600 -0.137 0.000 0.995 461 E CA 0.867 57.031 56.400 -0.393 0.000 0.836 461 E CB 0.081 29.273 29.700 -0.848 0.000 0.763 461 E HN 0.425 nan 8.360 nan 0.000 0.491 462 A N 1.159 123.882 122.820 -0.162 0.000 2.016 462 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 462 A C 1.630 179.153 177.584 -0.102 0.000 1.162 462 A CA 1.072 53.084 52.037 -0.042 0.000 0.662 462 A CB -0.197 18.774 19.000 -0.048 0.000 0.812 462 A HN 0.136 nan 8.150 nan 0.000 0.450 463 N N -0.445 118.119 118.700 -0.226 0.000 2.336 463 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 463 N C 1.395 176.857 175.510 -0.080 0.000 1.018 463 N CA 0.690 53.635 53.050 -0.176 0.000 0.878 463 N CB -0.278 38.037 38.487 -0.288 0.000 0.997 463 N HN 0.301 nan 8.380 nan 0.000 0.433 464 L N 1.026 122.191 121.223 -0.096 0.000 2.137 464 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 464 L C 1.839 178.757 176.870 0.081 0.000 1.085 464 L CA 1.482 56.304 54.840 -0.029 0.000 0.760 464 L CB -0.698 41.311 42.059 -0.084 0.000 0.893 464 L HN 0.222 nan 8.230 nan 0.000 0.434 465 A N -1.458 121.410 122.820 0.079 0.000 1.975 465 A HA 0.242 4.562 4.320 -0.000 0.000 0.215 465 A C 2.260 179.904 177.584 0.099 0.000 1.170 465 A CA 0.952 53.066 52.037 0.128 0.000 0.656 465 A CB -0.674 18.413 19.000 0.145 0.000 0.821 465 A HN 0.475 nan 8.150 nan 0.000 0.449 466 A N -0.176 122.683 122.820 0.064 0.000 2.218 466 A HA 0.220 4.540 4.320 -0.000 0.000 0.209 466 A C 1.887 179.507 177.584 0.059 0.000 1.168 466 A CA 1.456 53.526 52.037 0.055 0.000 0.804 466 A CB -0.322 18.702 19.000 0.039 0.000 0.834 466 A HN 0.937 nan 8.150 nan 0.000 0.482 467 S N -3.377 112.373 115.700 0.083 0.000 2.733 467 S HA 0.348 4.818 4.470 -0.000 0.000 0.247 467 S C 0.428 175.119 174.600 0.152 0.000 1.043 467 S CA 0.250 58.503 58.200 0.089 0.000 1.066 467 S CB -0.213 63.029 63.200 0.069 0.000 1.045 467 S HN 0.590 nan 8.310 nan 0.000 0.586 468 F N 0.713 120.660 119.950 -0.005 0.000 2.897 468 F HA 0.500 5.026 4.527 -0.000 0.000 0.377 468 F C 1.220 177.018 175.800 -0.003 0.000 0.917 468 F CA 0.653 58.650 58.000 -0.005 0.000 1.079 468 F CB 0.576 39.572 39.000 -0.007 0.000 1.068 468 F HN 0.309 nan 8.300 nan 0.000 0.581 469 G N 1.828 110.668 108.800 0.067 0.000 2.201 469 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.212 469 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.212 469 G C -0.237 174.698 174.900 0.059 0.000 0.994 469 G CA 0.026 45.114 45.100 -0.020 0.000 0.644 469 G HN 0.637 nan 8.290 nan 0.000 0.508 470 K N -0.657 119.871 120.400 0.213 0.000 2.675 470 K HA 0.611 4.931 4.320 -0.000 0.000 0.280 470 K C -0.259 176.495 176.600 0.257 0.000 0.993 470 K CA -0.397 56.007 56.287 0.194 0.000 0.863 470 K CB 0.614 33.195 32.500 0.134 0.000 1.438 470 K HN 0.615 nan 8.250 nan 0.000 0.389 471 S N 0.404 116.226 115.700 0.204 0.000 2.745 471 S HA 0.490 4.960 4.470 -0.000 0.000 0.292 471 S C 0.963 175.651 174.600 0.147 0.000 1.127 471 S CA -0.909 57.401 58.200 0.183 0.000 1.007 471 S CB 0.594 63.970 63.200 0.293 0.000 1.165 471 S HN 0.560 nan 8.310 nan 0.000 0.544 472 I N 1.078 121.712 120.570 0.107 0.000 2.277 472 I HA -0.009 4.161 4.170 -0.000 0.000 0.243 472 I C 1.782 177.995 176.117 0.160 0.000 1.094 472 I CA 1.091 62.445 61.300 0.090 0.000 1.393 472 I CB -0.557 37.464 38.000 0.035 0.000 1.078 472 I HN 0.598 nan 8.210 nan 0.000 0.417 473 N N -1.007 117.861 118.700 0.279 0.000 2.467 473 N HA 0.079 4.819 4.740 -0.000 0.000 0.184 473 N C -0.077 175.665 175.510 0.387 0.000 1.106 473 N CA 0.369 53.624 53.050 0.342 0.000 0.892 473 N CB 0.360 39.099 38.487 0.421 0.000 0.969 473 N HN 0.133 nan 8.380 nan 0.000 0.454 474 F N 0.000 120.039 119.950 0.148 0.000 2.286 474 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 474 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 474 F CB 0.000 38.724 39.000 -0.460 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574