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_G 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 D N 1.074 121.471 120.400 -0.005 0.000 2.401 2 D HA 0.276 4.916 4.640 0.000 0.000 0.254 2 D C 0.496 176.793 176.300 -0.006 0.000 1.192 2 D CA 0.306 54.302 54.000 -0.007 0.000 0.885 2 D CB 0.553 41.345 40.800 -0.012 0.000 1.147 2 D HN 0.525 nan 8.370 nan 0.000 0.478 3 Q N 1.643 121.440 119.800 -0.005 0.000 2.500 3 Q HA 0.201 4.541 4.340 0.000 0.000 0.215 3 Q C -1.949 174.048 176.000 -0.005 0.000 1.062 3 Q CA -1.451 54.349 55.803 -0.004 0.000 0.996 3 Q CB 0.341 29.077 28.738 -0.003 0.000 1.239 3 Q HN 0.418 nan 8.270 nan 0.000 0.578 4 P HA 0.084 nan 4.420 nan 0.000 0.269 4 P C -0.809 176.488 177.300 -0.005 0.000 1.209 4 P CA 0.681 63.779 63.100 -0.003 0.000 0.776 4 P CB 0.518 32.218 31.700 -0.001 0.000 0.876 5 I N 0.915 121.481 120.570 -0.007 0.000 2.603 5 I HA 0.357 4.527 4.170 0.000 0.000 0.300 5 I C 0.126 176.239 176.117 -0.007 0.000 1.017 5 I CA -0.860 60.434 61.300 -0.009 0.000 1.098 5 I CB 1.821 39.812 38.000 -0.015 0.000 1.279 5 I HN 0.132 nan 8.210 nan 0.000 0.437 6 D N 2.817 123.214 120.400 -0.005 0.000 2.229 6 D HA 0.745 5.385 4.640 0.000 0.000 0.249 6 D C -0.581 175.716 176.300 -0.006 0.000 1.027 6 D CA 0.094 54.092 54.000 -0.003 0.000 0.923 6 D CB 1.921 42.722 40.800 0.002 0.000 1.174 6 D HN 0.730 nan 8.370 nan 0.000 0.443 7 A N 1.197 124.011 122.820 -0.009 0.000 2.572 7 A HA 0.399 4.719 4.320 0.000 0.000 0.295 7 A C -0.082 177.484 177.584 -0.029 0.000 1.072 7 A CA -0.624 51.403 52.037 -0.017 0.000 0.691 7 A CB 1.413 20.395 19.000 -0.030 0.000 1.291 7 A HN 0.469 nan 8.150 nan 0.000 0.404 8 D N -0.401 119.978 120.400 -0.035 0.000 2.197 8 D HA 0.154 4.794 4.640 0.000 0.000 0.212 8 D C 0.182 176.332 176.300 -0.249 0.000 0.963 8 D CA 1.699 55.626 54.000 -0.121 0.000 0.864 8 D CB 0.459 41.236 40.800 -0.039 0.000 1.009 8 D HN 0.267 nan 8.370 nan 0.000 0.479 9 V N 0.461 120.259 119.914 -0.194 0.000 2.760 9 V HA 0.344 4.464 4.120 0.000 0.000 0.309 9 V C -0.502 175.531 176.094 -0.102 0.000 1.077 9 V CA -0.615 61.566 62.300 -0.198 0.000 0.910 9 V CB 2.360 34.018 31.823 -0.275 0.000 1.008 9 V HN -0.136 nan 8.190 nan 0.000 0.424 10 T N 3.253 117.762 114.554 -0.074 0.000 2.892 10 T HA 0.445 4.795 4.350 0.000 0.000 0.311 10 T C -0.444 174.240 174.700 -0.027 0.000 1.033 10 T CA -0.341 61.732 62.100 -0.044 0.000 0.991 10 T CB 1.306 70.159 68.868 -0.025 0.000 0.981 10 T HN 0.364 nan 8.240 nan 0.000 0.457 11 V N 5.310 125.208 119.914 -0.027 0.000 2.461 11 V HA 0.414 4.534 4.120 0.000 0.000 0.275 11 V C 0.272 176.375 176.094 0.014 0.000 1.047 11 V CA -0.704 61.593 62.300 -0.004 0.000 0.955 11 V CB 0.743 32.567 31.823 0.002 0.000 0.988 11 V HN 0.763 nan 8.190 nan 0.000 0.471 12 I N 4.444 125.026 120.570 0.021 0.000 2.315 12 I HA 0.744 4.914 4.170 0.000 0.000 0.291 12 I C 0.719 176.851 176.117 0.024 0.000 1.006 12 I CA -0.052 61.259 61.300 0.020 0.000 1.265 12 I CB 1.050 39.060 38.000 0.017 0.000 1.387 12 I HN 0.868 nan 8.210 nan 0.000 0.475 13 G N 3.973 112.788 108.800 0.024 0.000 2.906 13 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 13 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 13 G C -0.218 174.728 174.900 0.078 0.000 1.170 13 G CA -0.282 44.835 45.100 0.028 0.000 0.775 13 G HN 0.852 nan 8.290 nan 0.000 0.630 14 S N 0.932 116.685 115.700 0.088 0.000 2.809 14 S HA 0.647 5.117 4.470 0.000 0.000 0.248 14 S C 1.102 175.799 174.600 0.163 0.000 1.071 14 S CA 0.707 59.006 58.200 0.165 0.000 1.059 14 S CB 0.550 63.850 63.200 0.167 0.000 0.923 14 S HN 1.967 nan 8.310 nan 0.000 0.516 15 G N 2.230 111.106 108.800 0.127 0.000 2.508 15 G HA2 0.483 4.443 3.960 0.000 0.000 0.278 15 G HA3 0.483 4.443 3.960 0.000 0.000 0.278 15 G C -1.723 173.327 174.900 0.249 0.000 1.389 15 G CA -1.715 43.475 45.100 0.150 0.000 1.050 15 G HN 0.183 nan 8.290 nan 0.000 0.522 16 P HA -0.041 nan 4.420 nan 0.000 0.216 16 P C 1.154 178.384 177.300 -0.115 0.000 1.157 16 P CA 1.544 64.703 63.100 0.098 0.000 0.880 16 P CB -0.111 31.630 31.700 0.069 0.000 0.791 17 G N -1.998 106.764 108.800 -0.063 0.000 2.370 17 G HA2 0.421 4.381 3.960 0.000 0.000 0.272 17 G HA3 0.421 4.381 3.960 0.000 0.000 0.272 17 G C 0.813 175.675 174.900 -0.063 0.000 1.208 17 G CA 0.228 45.266 45.100 -0.102 0.000 0.856 17 G HN 0.434 nan 8.290 nan 0.000 0.500 18 G N 2.101 110.848 108.800 -0.087 0.000 3.102 18 G HA2 -0.272 3.688 3.960 0.000 0.000 0.200 18 G HA3 -0.272 3.688 3.960 0.000 0.000 0.200 18 G C 1.286 176.242 174.900 0.095 0.000 1.685 18 G CA 0.813 45.919 45.100 0.009 0.000 1.299 18 G HN 1.406 nan 8.290 nan 0.000 0.576 19 Y N 2.501 122.856 120.300 0.092 0.000 2.224 19 Y HA 0.166 4.716 4.550 0.000 0.000 0.289 19 Y C 2.739 178.709 175.900 0.116 0.000 1.146 19 Y CA 2.938 61.131 58.100 0.154 0.000 1.182 19 Y CB -0.901 37.514 38.460 -0.076 0.000 0.983 19 Y HN 0.975 nan 8.280 nan 0.000 0.524 20 V N -0.408 119.045 119.914 -0.767 0.000 2.788 20 V HA 0.153 4.273 4.120 0.000 0.000 0.251 20 V C 2.368 178.336 176.094 -0.209 0.000 1.068 20 V CA 1.165 63.142 62.300 -0.539 0.000 1.090 20 V CB -1.182 30.284 31.823 -0.594 0.000 0.710 20 V HN 0.496 nan 8.190 nan 0.000 0.467 21 A N 1.050 123.772 122.820 -0.164 0.000 1.877 21 A HA 0.061 4.381 4.320 0.000 0.000 0.216 21 A C 2.538 180.101 177.584 -0.035 0.000 1.186 21 A CA 2.406 54.380 52.037 -0.104 0.000 0.620 21 A CB -1.184 17.751 19.000 -0.108 0.000 0.822 21 A HN 1.001 nan 8.150 nan 0.000 0.443 22 A N -0.114 122.719 122.820 0.022 0.000 1.908 22 A HA -0.112 4.208 4.320 0.000 0.000 0.218 22 A C 2.119 179.759 177.584 0.093 0.000 1.181 22 A CA 1.649 53.721 52.037 0.057 0.000 0.627 22 A CB -0.636 18.414 19.000 0.083 0.000 0.818 22 A HN 0.501 nan 8.150 nan 0.000 0.445 23 I N -0.890 119.775 120.570 0.159 0.000 2.315 23 I HA -0.202 3.968 4.170 0.000 0.000 0.248 23 I C 2.504 178.660 176.117 0.065 0.000 1.117 23 I CA 1.212 62.602 61.300 0.149 0.000 1.404 23 I CB -0.166 37.938 38.000 0.173 0.000 1.071 23 I HN 0.133 nan 8.210 nan 0.000 0.419 24 K N 1.185 121.600 120.400 0.025 0.000 2.148 24 K HA -0.080 4.240 4.320 0.000 0.000 0.204 24 K C 2.127 178.749 176.600 0.036 0.000 1.050 24 K CA 1.471 57.762 56.287 0.007 0.000 0.942 24 K CB -0.246 32.239 32.500 -0.025 0.000 0.724 24 K HN 0.314 nan 8.250 nan 0.000 0.446 25 A N 0.887 123.750 122.820 0.072 0.000 1.877 25 A HA -0.095 4.225 4.320 0.000 0.000 0.216 25 A C 2.358 180.038 177.584 0.159 0.000 1.186 25 A CA 2.101 54.248 52.037 0.183 0.000 0.620 25 A CB -0.662 18.429 19.000 0.152 0.000 0.822 25 A HN 0.325 nan 8.150 nan 0.000 0.443 26 A N -0.976 121.899 122.820 0.092 0.000 1.933 26 A HA -0.191 4.129 4.320 0.000 0.000 0.218 26 A C 2.064 179.657 177.584 0.015 0.000 1.175 26 A CA 1.581 53.653 52.037 0.059 0.000 0.628 26 A CB -0.495 18.532 19.000 0.044 0.000 0.814 26 A HN 0.647 nan 8.150 nan 0.000 0.444 27 Q N -1.106 118.700 119.800 0.010 0.000 2.435 27 Q HA 0.129 4.469 4.340 0.000 0.000 0.207 27 Q C 1.064 177.028 176.000 -0.060 0.000 0.956 27 Q CA 0.469 56.263 55.803 -0.016 0.000 0.917 27 Q CB -0.035 28.701 28.738 -0.003 0.000 0.997 27 Q HN 0.637 nan 8.270 nan 0.000 0.497 28 L N -1.193 119.971 121.223 -0.098 0.000 2.628 28 L HA 0.215 4.555 4.340 0.000 0.000 0.229 28 L C 0.897 177.565 176.870 -0.336 0.000 1.137 28 L CA 0.272 54.987 54.840 -0.208 0.000 0.909 28 L CB 0.639 42.545 42.059 -0.255 0.000 1.137 28 L HN 0.274 nan 8.230 nan 0.000 0.470 29 G N -0.955 107.711 108.800 -0.225 0.000 2.134 29 G HA2 -0.261 3.699 3.960 0.000 0.000 0.209 29 G HA3 -0.261 3.699 3.960 0.000 0.000 0.209 29 G C -0.056 174.748 174.900 -0.160 0.000 0.993 29 G CA -0.672 44.312 45.100 -0.192 0.000 0.669 29 G HN 0.058 nan 8.290 nan 0.000 0.519 30 F N 0.896 120.832 119.950 -0.024 0.000 2.410 30 F HA 0.546 5.073 4.527 0.000 0.000 0.348 30 F C 0.964 176.747 175.800 -0.028 0.000 1.106 30 F CA -1.583 56.401 58.000 -0.026 0.000 1.163 30 F CB 1.386 40.365 39.000 -0.035 0.000 1.129 30 F HN -0.183 nan 8.300 nan 0.000 0.516 31 K N 3.267 123.786 120.400 0.199 0.000 2.237 31 K HA 0.056 4.377 4.320 0.000 0.000 0.283 31 K C -0.011 176.621 176.600 0.054 0.000 1.080 31 K CA 0.137 56.477 56.287 0.088 0.000 0.965 31 K CB -0.379 32.158 32.500 0.063 0.000 1.098 31 K HN 0.839 nan 8.250 nan 0.000 0.434 32 T N 0.029 114.600 114.554 0.027 0.000 2.940 32 T HA 0.657 5.007 4.350 0.000 0.000 0.288 32 T C -0.583 174.075 174.700 -0.071 0.000 1.033 32 T CA -0.813 61.274 62.100 -0.022 0.000 1.033 32 T CB 1.693 70.558 68.868 -0.005 0.000 1.079 32 T HN 0.199 nan 8.240 nan 0.000 0.496 33 V N 0.745 120.607 119.914 -0.088 0.000 2.777 33 V HA 0.693 4.813 4.120 0.000 0.000 0.306 33 V C -0.940 175.090 176.094 -0.107 0.000 1.112 33 V CA -0.956 61.281 62.300 -0.106 0.000 0.917 33 V CB 0.934 32.718 31.823 -0.065 0.000 1.018 33 V HN 1.280 nan 8.190 nan 0.000 0.426 34 C N 7.646 126.856 119.300 -0.151 0.000 2.281 34 C HA 0.783 5.243 4.460 0.000 0.000 0.323 34 C C -0.108 174.910 174.990 0.047 0.000 1.270 34 C CA -0.462 58.511 59.018 -0.075 0.000 1.559 34 C CB -0.713 26.927 27.740 -0.168 0.000 2.239 34 C HN 0.835 nan 8.230 nan 0.000 0.488 35 I N 5.086 125.687 120.570 0.052 0.000 2.395 35 I HA 0.451 4.621 4.170 0.000 0.000 0.289 35 I C 0.071 176.250 176.117 0.103 0.000 1.023 35 I CA 0.652 61.997 61.300 0.076 0.000 1.350 35 I CB 1.082 39.104 38.000 0.036 0.000 1.409 35 I HN 0.651 nan 8.210 nan 0.000 0.507 36 E N 5.983 126.276 120.200 0.155 0.000 2.283 36 E HA 0.238 4.588 4.350 0.000 0.000 0.258 36 E C 0.526 177.184 176.600 0.095 0.000 0.893 36 E CA -0.600 55.871 56.400 0.119 0.000 0.798 36 E CB 1.207 30.997 29.700 0.149 0.000 1.242 36 E HN 0.453 nan 8.360 nan 0.000 0.414 37 K N 3.364 123.772 120.400 0.014 0.000 2.077 37 K HA -0.220 4.100 4.320 0.000 0.000 0.213 37 K C -0.012 176.628 176.600 0.067 0.000 1.051 37 K CA 1.566 57.871 56.287 0.030 0.000 0.929 37 K CB -0.113 32.343 32.500 -0.073 0.000 0.715 37 K HN 0.535 nan 8.250 nan 0.000 0.451 38 N N 0.217 118.941 118.700 0.040 0.000 2.379 38 N HA -0.049 4.691 4.740 0.000 0.000 0.260 38 N C 0.738 176.290 175.510 0.069 0.000 1.254 38 N CA 0.089 53.164 53.050 0.041 0.000 0.958 38 N CB 0.677 39.167 38.487 0.005 0.000 1.208 38 N HN 0.193 nan 8.380 nan 0.000 0.532 39 E N -1.141 119.091 120.200 0.054 0.000 2.474 39 E HA -0.005 4.345 4.350 0.000 0.000 0.194 39 E C -0.552 176.079 176.600 0.052 0.000 1.041 39 E CA 0.369 56.809 56.400 0.067 0.000 0.874 39 E CB -0.138 29.589 29.700 0.046 0.000 0.914 39 E HN 0.609 nan 8.360 nan 0.000 0.498 40 T N -0.741 113.821 114.554 0.015 0.000 2.924 40 T HA 0.645 4.995 4.350 0.000 0.000 0.291 40 T C 0.323 174.984 174.700 -0.066 0.000 1.045 40 T CA -0.896 61.185 62.100 -0.033 0.000 1.015 40 T CB 1.875 70.713 68.868 -0.050 0.000 1.103 40 T HN -0.011 nan 8.240 nan 0.000 0.496 41 L N 0.415 121.554 121.223 -0.140 0.000 2.657 41 L HA 0.702 5.042 4.340 0.000 0.000 0.240 41 L C 1.884 178.635 176.870 -0.198 0.000 1.151 41 L CA -0.019 54.709 54.840 -0.186 0.000 0.831 41 L CB -0.002 41.861 42.059 -0.326 0.000 1.539 41 L HN 1.085 nan 8.230 nan 0.000 0.511 42 G N -1.410 107.256 108.800 -0.224 0.000 2.284 42 G HA2 0.009 3.970 3.960 0.000 0.000 0.230 42 G HA3 0.009 3.970 3.960 0.000 0.000 0.230 42 G C 0.694 175.563 174.900 -0.051 0.000 1.021 42 G CA -0.050 44.927 45.100 -0.205 0.000 0.619 42 G HN 1.581 nan 8.290 nan 0.000 0.510 43 G N -1.189 107.585 108.800 -0.044 0.000 2.542 43 G HA2 0.117 4.077 3.960 0.000 0.000 0.235 43 G HA3 0.117 4.077 3.960 0.000 0.000 0.235 43 G C 1.389 176.271 174.900 -0.030 0.000 1.286 43 G CA 2.239 47.324 45.100 -0.025 0.000 0.904 43 G HN 2.083 nan 8.290 nan 0.000 0.577 44 T N -2.018 112.523 114.554 -0.021 0.000 2.809 44 T HA -0.073 4.277 4.350 0.000 0.000 0.260 44 T C 2.610 177.307 174.700 -0.006 0.000 1.039 44 T CA 2.699 64.789 62.100 -0.017 0.000 1.141 44 T CB -0.970 67.891 68.868 -0.011 0.000 0.869 44 T HN 1.824 nan 8.240 nan 0.000 0.437 45 C N 1.305 120.608 119.300 0.006 0.000 2.303 45 C HA -0.150 4.310 4.460 0.000 0.000 0.273 45 C C 2.559 177.544 174.990 -0.008 0.000 1.154 45 C CA 1.569 60.594 59.018 0.012 0.000 1.784 45 C CB -1.707 26.051 27.740 0.030 0.000 1.993 45 C HN 0.662 nan 8.230 nan 0.000 0.430 46 L N 1.655 122.862 121.223 -0.027 0.000 2.141 46 L HA 0.021 4.361 4.340 0.000 0.000 0.209 46 L C 2.096 178.935 176.870 -0.052 0.000 1.094 46 L CA 1.989 56.795 54.840 -0.056 0.000 0.763 46 L CB -1.409 40.587 42.059 -0.105 0.000 0.908 46 L HN 0.495 nan 8.230 nan 0.000 0.437 47 N N -0.670 118.004 118.700 -0.043 0.000 2.387 47 N HA 0.028 4.768 4.740 0.000 0.000 0.176 47 N C 1.116 176.615 175.510 -0.017 0.000 1.022 47 N CA 1.530 54.559 53.050 -0.035 0.000 0.883 47 N CB 0.727 39.192 38.487 -0.037 0.000 1.019 47 N HN 0.411 nan 8.380 nan 0.000 0.435 48 V N -4.123 115.786 119.914 -0.009 0.000 3.399 48 V HA 0.599 4.719 4.120 0.000 0.000 0.357 48 V C 0.484 176.589 176.094 0.018 0.000 1.480 48 V CA -0.131 62.174 62.300 0.007 0.000 1.263 48 V CB 0.516 32.345 31.823 0.010 0.000 1.103 48 V HN 0.089 nan 8.190 nan 0.000 0.533 49 G N -0.992 107.815 108.800 0.012 0.000 3.392 49 G HA2 0.264 4.224 3.960 0.000 0.000 0.185 49 G HA3 0.264 4.224 3.960 0.000 0.000 0.185 49 G C 0.918 175.832 174.900 0.022 0.000 1.206 49 G CA 0.498 45.613 45.100 0.026 0.000 0.776 49 G HN 0.164 nan 8.290 nan 0.000 0.697 50 C N 0.074 119.390 119.300 0.027 0.000 2.222 50 C HA -0.251 4.209 4.460 0.000 0.000 0.257 50 C C 2.835 177.805 174.990 -0.033 0.000 1.093 50 C CA 1.759 60.785 59.018 0.013 0.000 1.796 50 C CB -1.139 26.610 27.740 0.015 0.000 1.733 50 C HN 0.423 nan 8.230 nan 0.000 0.389 51 I N 1.909 122.452 120.570 -0.045 0.000 2.068 51 I HA -0.145 4.025 4.170 0.000 0.000 0.238 51 I C -0.100 175.983 176.117 -0.056 0.000 1.046 51 I CA 2.217 63.478 61.300 -0.065 0.000 1.306 51 I CB -3.150 34.814 38.000 -0.060 0.000 1.023 51 I HN 0.346 nan 8.210 nan 0.000 0.399 52 P HA -0.170 nan 4.420 nan 0.000 0.216 52 P C 2.191 179.469 177.300 -0.037 0.000 1.153 52 P CA 2.357 65.439 63.100 -0.030 0.000 0.858 52 P CB -0.069 31.625 31.700 -0.010 0.000 0.789 53 S N -0.943 114.742 115.700 -0.025 0.000 2.356 53 S HA -0.197 4.273 4.470 0.000 0.000 0.223 53 S C 1.901 176.472 174.600 -0.048 0.000 1.032 53 S CA 1.645 59.833 58.200 -0.021 0.000 1.005 53 S CB -0.667 62.545 63.200 0.020 0.000 0.867 53 S HN -0.091 nan 8.310 nan 0.000 0.449 54 K N 1.344 121.696 120.400 -0.080 0.000 2.147 54 K HA 0.231 4.551 4.320 0.000 0.000 0.205 54 K C 2.229 178.765 176.600 -0.107 0.000 1.049 54 K CA 1.182 57.385 56.287 -0.140 0.000 0.936 54 K CB -0.728 31.621 32.500 -0.252 0.000 0.722 54 K HN 0.465 nan 8.250 nan 0.000 0.446 55 A N 0.092 122.861 122.820 -0.085 0.000 1.898 55 A HA -0.097 4.223 4.320 0.000 0.000 0.216 55 A C 1.887 179.430 177.584 -0.069 0.000 1.181 55 A CA 1.088 53.086 52.037 -0.065 0.000 0.620 55 A CB -0.414 18.554 19.000 -0.053 0.000 0.819 55 A HN 0.136 nan 8.150 nan 0.000 0.442 56 L N -0.333 120.833 121.223 -0.095 0.000 2.056 56 L HA -0.034 4.306 4.340 0.000 0.000 0.207 56 L C 2.463 179.248 176.870 -0.141 0.000 1.078 56 L CA 1.260 56.011 54.840 -0.148 0.000 0.749 56 L CB -0.931 41.000 42.059 -0.214 0.000 0.901 56 L HN 0.363 nan 8.230 nan 0.000 0.433 57 L N -0.626 120.535 121.223 -0.104 0.000 1.989 57 L HA -0.289 4.051 4.340 0.000 0.000 0.211 57 L C 2.448 179.283 176.870 -0.059 0.000 1.071 57 L CA 1.742 56.542 54.840 -0.067 0.000 0.749 57 L CB -0.589 41.459 42.059 -0.017 0.000 0.890 57 L HN 0.502 nan 8.230 nan 0.000 0.431 58 N N 0.275 118.931 118.700 -0.073 0.000 2.018 58 N HA -0.236 4.504 4.740 0.000 0.000 0.196 58 N C 1.480 176.940 175.510 -0.083 0.000 1.043 58 N CA 1.970 54.963 53.050 -0.094 0.000 0.856 58 N CB -0.053 38.402 38.487 -0.053 0.000 1.042 58 N HN 0.372 nan 8.380 nan 0.000 0.423 59 N N 0.502 119.202 118.700 -0.001 0.000 2.270 59 N HA -0.098 4.642 4.740 0.000 0.000 0.181 59 N C 1.923 177.465 175.510 0.054 0.000 1.016 59 N CA 1.327 54.426 53.050 0.083 0.000 0.870 59 N CB -0.486 38.028 38.487 0.046 0.000 0.979 59 N HN 0.415 nan 8.380 nan 0.000 0.431 60 S N 0.227 115.911 115.700 -0.027 0.000 2.406 60 S HA -0.154 4.316 4.470 0.000 0.000 0.228 60 S C 1.899 176.544 174.600 0.077 0.000 1.020 60 S CA 0.975 59.169 58.200 -0.010 0.000 0.965 60 S CB -0.600 62.526 63.200 -0.124 0.000 0.798 60 S HN 0.451 nan 8.310 nan 0.000 0.488 61 H N 0.928 119.938 119.070 -0.100 0.000 2.352 61 H HA -0.094 4.463 4.556 0.000 0.000 0.299 61 H C 1.642 176.902 175.328 -0.113 0.000 1.097 61 H CA 1.936 57.884 56.048 -0.166 0.000 1.311 61 H CB -0.721 28.864 29.762 -0.295 0.000 1.377 61 H HN 0.434 nan 8.280 nan 0.000 0.504 62 Y N -0.825 119.333 120.300 -0.237 0.000 2.224 62 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 62 Y C 2.480 178.249 175.900 -0.217 0.000 1.146 62 Y CA 1.364 59.299 58.100 -0.276 0.000 1.182 62 Y CB -1.236 37.164 38.460 -0.099 0.000 0.983 62 Y HN 0.371 nan 8.280 nan 0.000 0.524 63 Y N -0.194 120.089 120.300 -0.028 0.000 2.224 63 Y HA -0.288 4.262 4.550 0.000 0.000 0.289 63 Y C 2.756 178.623 175.900 -0.055 0.000 1.146 63 Y CA 2.147 60.221 58.100 -0.044 0.000 1.182 63 Y CB -0.678 37.764 38.460 -0.031 0.000 0.983 63 Y HN 0.281 nan 8.280 nan 0.000 0.524 64 H N -0.561 118.415 119.070 -0.157 0.000 2.357 64 H HA -0.142 4.414 4.556 0.000 0.000 0.301 64 H C 2.007 177.152 175.328 -0.305 0.000 1.082 64 H CA 2.368 58.290 56.048 -0.209 0.000 1.342 64 H CB -0.151 29.573 29.762 -0.063 0.000 1.389 64 H HN 0.370 nan 8.280 nan 0.000 0.511 65 M N -0.434 118.968 119.600 -0.330 0.000 2.132 65 M HA -0.057 4.424 4.480 0.000 0.000 0.263 65 M C 2.660 178.485 176.300 -0.791 0.000 1.065 65 M CA 1.371 56.380 55.300 -0.483 0.000 1.122 65 M CB -0.058 32.241 32.600 -0.501 0.000 1.365 65 M HN 0.459 nan 8.290 nan 0.000 0.411 66 A N -0.914 121.359 122.820 -0.910 0.000 1.930 66 A HA -0.197 4.124 4.320 0.000 0.000 0.217 66 A C 2.041 179.344 177.584 -0.468 0.000 1.175 66 A CA 1.497 53.042 52.037 -0.820 0.000 0.627 66 A CB -0.989 17.692 19.000 -0.531 0.000 0.815 66 A HN 0.517 nan 8.150 nan 0.000 0.443 67 H N -0.465 118.238 119.070 -0.611 0.000 2.448 67 H HA 0.103 4.659 4.556 0.000 0.000 0.292 67 H C 1.365 176.455 175.328 -0.396 0.000 1.035 67 H CA 1.066 56.792 56.048 -0.536 0.000 1.349 67 H CB -0.003 29.274 29.762 -0.809 0.000 1.425 67 H HN 0.461 nan 8.280 nan 0.000 0.539 68 G N 0.016 108.615 108.800 -0.334 0.000 2.606 68 G HA2 0.128 4.088 3.960 0.000 0.000 0.262 68 G HA3 0.128 4.088 3.960 0.000 0.000 0.262 68 G C 0.870 175.654 174.900 -0.194 0.000 1.394 68 G CA 0.023 44.951 45.100 -0.287 0.000 1.044 68 G HN 0.318 nan 8.290 nan 0.000 0.553 69 K N -0.840 119.484 120.400 -0.127 0.000 2.442 69 K HA -0.066 4.254 4.320 0.000 0.000 0.198 69 K C 1.385 177.979 176.600 -0.009 0.000 1.044 69 K CA 1.825 58.081 56.287 -0.052 0.000 0.948 69 K CB 0.004 32.494 32.500 -0.018 0.000 0.762 69 K HN 0.311 nan 8.250 nan 0.000 0.472 70 D N 0.411 120.798 120.400 -0.021 0.000 2.078 70 D HA -0.167 4.473 4.640 0.000 0.000 0.193 70 D C 1.399 177.840 176.300 0.234 0.000 0.990 70 D CA 1.121 55.170 54.000 0.081 0.000 0.827 70 D CB -0.071 40.762 40.800 0.055 0.000 0.975 70 D HN 0.223 nan 8.370 nan 0.000 0.451 71 F N 0.987 120.901 119.950 -0.059 0.000 2.128 71 F HA 0.161 4.688 4.527 0.000 0.000 0.295 71 F C 2.515 178.288 175.800 -0.044 0.000 1.100 71 F CA 0.725 58.696 58.000 -0.049 0.000 1.260 71 F CB -1.300 37.661 39.000 -0.064 0.000 1.009 71 F HN -0.014 nan 8.300 nan 0.000 0.476 72 A N 0.241 123.146 122.820 0.141 0.000 1.940 72 A HA -0.316 4.004 4.320 0.000 0.000 0.221 72 A C 2.389 179.995 177.584 0.037 0.000 1.190 72 A CA 2.875 54.943 52.037 0.051 0.000 0.647 72 A CB -1.306 17.702 19.000 0.013 0.000 0.821 72 A HN 0.451 nan 8.150 nan 0.000 0.457 73 S N -1.387 114.344 115.700 0.052 0.000 2.436 73 S HA -0.044 4.426 4.470 0.000 0.000 0.228 73 S C 1.753 176.369 174.600 0.028 0.000 1.014 73 S CA 0.746 58.969 58.200 0.039 0.000 0.950 73 S CB -0.208 63.022 63.200 0.050 0.000 0.784 73 S HN 0.521 nan 8.310 nan 0.000 0.504 74 R N 1.124 121.636 120.500 0.021 0.000 2.275 74 R HA 0.260 4.600 4.340 0.000 0.000 0.199 74 R C 1.720 177.987 176.300 -0.056 0.000 0.989 74 R CA 0.716 56.798 56.100 -0.030 0.000 1.016 74 R CB -1.006 29.235 30.300 -0.098 0.000 0.918 74 R HN 0.687 nan 8.270 nan 0.000 0.473 75 G N 0.743 109.518 108.800 -0.043 0.000 2.168 75 G HA2 -0.201 3.759 3.960 0.000 0.000 0.197 75 G HA3 -0.201 3.759 3.960 0.000 0.000 0.197 75 G C 0.061 174.925 174.900 -0.061 0.000 0.997 75 G CA -0.386 44.689 45.100 -0.042 0.000 0.658 75 G HN 0.236 nan 8.290 nan 0.000 0.513 76 I N 2.670 123.186 120.570 -0.089 0.000 2.269 76 I HA 0.270 4.440 4.170 0.000 0.000 0.293 76 I C -0.108 176.005 176.117 -0.007 0.000 1.106 76 I CA -0.401 60.840 61.300 -0.098 0.000 1.248 76 I CB 0.620 38.455 38.000 -0.275 0.000 1.444 76 I HN 0.024 nan 8.210 nan 0.000 0.497 77 E N 8.092 128.285 120.200 -0.011 0.000 2.167 77 E HA 0.526 4.876 4.350 0.000 0.000 0.284 77 E C -0.682 175.920 176.600 0.004 0.000 1.016 77 E CA -0.419 55.981 56.400 0.000 0.000 0.817 77 E CB 1.698 31.392 29.700 -0.011 0.000 1.080 77 E HN 0.443 nan 8.360 nan 0.000 0.397 78 M N 0.696 120.299 119.600 0.005 0.000 2.591 78 M HA 0.289 4.769 4.480 0.000 0.000 0.306 78 M C 1.015 177.298 176.300 -0.028 0.000 1.190 78 M CA -0.656 54.641 55.300 -0.005 0.000 0.889 78 M CB 2.045 34.651 32.600 0.009 0.000 1.728 78 M HN 0.150 nan 8.290 nan 0.000 0.458 79 S N -0.063 115.622 115.700 -0.025 0.000 2.377 79 S HA 0.086 4.556 4.470 0.000 0.000 0.223 79 S C 0.153 174.727 174.600 -0.044 0.000 1.030 79 S CA 0.868 59.049 58.200 -0.031 0.000 0.970 79 S CB 0.170 63.358 63.200 -0.019 0.000 0.830 79 S HN 0.724 nan 8.310 nan 0.000 0.473 80 E N -0.235 119.943 120.200 -0.037 0.000 2.366 80 E HA 0.480 4.830 4.350 0.000 0.000 0.278 80 E C -2.060 174.523 176.600 -0.027 0.000 0.923 80 E CA -0.450 55.925 56.400 -0.041 0.000 0.761 80 E CB 2.075 31.767 29.700 -0.012 0.000 1.231 80 E HN -0.073 nan 8.360 nan 0.000 0.443 81 V N 4.180 124.078 119.914 -0.027 0.000 2.398 81 V HA 0.452 4.572 4.120 0.000 0.000 0.282 81 V C -0.250 175.936 176.094 0.152 0.000 1.014 81 V CA -0.899 61.416 62.300 0.026 0.000 0.838 81 V CB 1.070 32.856 31.823 -0.060 0.000 1.018 81 V HN 0.563 nan 8.190 nan 0.000 0.432 82 R N 2.435 123.023 120.500 0.147 0.000 2.549 82 R HA 0.605 4.946 4.340 0.000 0.000 0.267 82 R C -0.650 175.788 176.300 0.229 0.000 1.045 82 R CA -0.966 55.239 56.100 0.176 0.000 1.115 82 R CB 1.732 32.092 30.300 0.099 0.000 1.121 82 R HN 0.561 nan 8.270 nan 0.000 0.543 83 L N 1.502 122.827 121.223 0.169 0.000 2.295 83 L HA 0.350 4.690 4.340 0.000 0.000 0.281 83 L C -0.246 176.626 176.870 0.004 0.000 1.018 83 L CA 0.119 54.989 54.840 0.049 0.000 0.841 83 L CB 0.576 42.516 42.059 -0.199 0.000 1.218 83 L HN 0.567 nan 8.230 nan 0.000 0.424 84 N N 4.170 122.879 118.700 0.015 0.000 2.807 84 N HA 0.014 4.754 4.740 0.000 0.000 0.259 84 N C 1.150 176.653 175.510 -0.011 0.000 1.149 84 N CA -0.451 52.603 53.050 0.007 0.000 1.042 84 N CB 0.438 38.936 38.487 0.018 0.000 1.367 84 N HN 0.777 nan 8.380 nan 0.000 0.516 85 L N 3.277 124.489 121.223 -0.019 0.000 2.089 85 L HA -0.216 4.124 4.340 0.000 0.000 0.213 85 L C 1.150 178.025 176.870 0.008 0.000 1.079 85 L CA 1.925 56.759 54.840 -0.009 0.000 0.758 85 L CB -0.441 41.635 42.059 0.029 0.000 0.891 85 L HN 0.549 nan 8.230 nan 0.000 0.433 86 D N -0.968 119.438 120.400 0.010 0.000 2.149 86 D HA -0.153 4.487 4.640 0.000 0.000 0.201 86 D C 2.209 178.513 176.300 0.007 0.000 0.972 86 D CA 1.013 55.021 54.000 0.012 0.000 0.835 86 D CB -0.001 40.805 40.800 0.010 0.000 0.966 86 D HN 0.304 nan 8.370 nan 0.000 0.476 87 K N -0.342 120.061 120.400 0.004 0.000 2.288 87 K HA 0.023 4.343 4.320 0.000 0.000 0.201 87 K C 1.954 178.554 176.600 -0.001 0.000 1.048 87 K CA 0.316 56.605 56.287 0.003 0.000 0.956 87 K CB 0.049 32.553 32.500 0.007 0.000 0.746 87 K HN 0.086 nan 8.250 nan 0.000 0.461 88 M N -0.234 119.361 119.600 -0.009 0.000 2.099 88 M HA -0.142 4.338 4.480 0.000 0.000 0.262 88 M C 1.901 178.189 176.300 -0.021 0.000 1.067 88 M CA 1.480 56.767 55.300 -0.021 0.000 1.124 88 M CB 0.066 32.633 32.600 -0.055 0.000 1.353 88 M HN 0.101 nan 8.290 nan 0.000 0.410 89 M N 0.274 119.869 119.600 -0.008 0.000 2.632 89 M HA -0.104 4.376 4.480 0.000 0.000 0.256 89 M C 1.621 177.922 176.300 0.001 0.000 1.080 89 M CA 1.166 56.468 55.300 0.003 0.000 1.084 89 M CB -0.204 32.414 32.600 0.031 0.000 1.439 89 M HN 0.206 nan 8.290 nan 0.000 0.509 90 E N -0.603 119.597 120.200 -0.001 0.000 2.086 90 E HA -0.146 4.204 4.350 0.000 0.000 0.190 90 E C 1.796 178.393 176.600 -0.006 0.000 0.975 90 E CA 0.562 56.961 56.400 -0.002 0.000 0.813 90 E CB -0.126 29.573 29.700 -0.000 0.000 0.768 90 E HN 0.537 nan 8.360 nan 0.000 0.457 91 Q N 1.624 121.420 119.800 -0.006 0.000 1.985 91 Q HA -0.232 4.108 4.340 0.000 0.000 0.207 91 Q C 2.243 178.235 176.000 -0.013 0.000 0.996 91 Q CA 2.029 57.828 55.803 -0.006 0.000 0.851 91 Q CB -0.307 28.431 28.738 0.000 0.000 0.921 91 Q HN 0.146 nan 8.270 nan 0.000 0.418 92 K N -0.202 120.188 120.400 -0.017 0.000 2.020 92 K HA -0.159 4.161 4.320 0.000 0.000 0.212 92 K C 2.101 178.688 176.600 -0.021 0.000 1.050 92 K CA 2.071 58.344 56.287 -0.023 0.000 0.929 92 K CB -0.257 32.227 32.500 -0.027 0.000 0.714 92 K HN 0.102 nan 8.250 nan 0.000 0.443 93 S N 0.389 116.081 115.700 -0.014 0.000 2.383 93 S HA -0.138 4.332 4.470 0.000 0.000 0.229 93 S C 1.977 176.564 174.600 -0.020 0.000 1.030 93 S CA 1.860 60.051 58.200 -0.014 0.000 1.002 93 S CB -0.530 62.666 63.200 -0.007 0.000 0.829 93 S HN 0.489 nan 8.310 nan 0.000 0.467 94 T N 2.266 116.808 114.554 -0.019 0.000 2.674 94 T HA -0.071 4.279 4.350 0.000 0.000 0.265 94 T C 2.186 176.867 174.700 -0.031 0.000 1.039 94 T CA 1.337 63.423 62.100 -0.023 0.000 1.150 94 T CB -0.605 68.251 68.868 -0.019 0.000 0.864 94 T HN 0.474 nan 8.240 nan 0.000 0.427 95 A N 0.917 123.718 122.820 -0.032 0.000 1.873 95 A HA -0.126 4.194 4.320 0.000 0.000 0.218 95 A C 2.571 180.125 177.584 -0.050 0.000 1.193 95 A CA 1.944 53.957 52.037 -0.040 0.000 0.629 95 A CB -1.300 17.677 19.000 -0.038 0.000 0.826 95 A HN 0.340 nan 8.150 nan 0.000 0.447 96 V N 0.343 120.228 119.914 -0.048 0.000 2.231 96 V HA -0.308 3.812 4.120 0.000 0.000 0.250 96 V C 2.581 178.637 176.094 -0.064 0.000 1.058 96 V CA 2.517 64.783 62.300 -0.056 0.000 1.022 96 V CB -0.627 31.169 31.823 -0.045 0.000 0.640 96 V HN 0.465 nan 8.190 nan 0.000 0.445 97 K N 0.240 120.610 120.400 -0.051 0.000 2.209 97 K HA -0.029 4.291 4.320 0.000 0.000 0.204 97 K C 2.124 178.687 176.600 -0.061 0.000 1.048 97 K CA 1.435 57.691 56.287 -0.051 0.000 0.940 97 K CB -1.087 31.392 32.500 -0.036 0.000 0.729 97 K HN 0.526 nan 8.250 nan 0.000 0.451 98 A N 0.809 123.592 122.820 -0.062 0.000 1.898 98 A HA -0.079 4.241 4.320 0.000 0.000 0.216 98 A C 2.296 179.825 177.584 -0.091 0.000 1.181 98 A CA 1.140 53.135 52.037 -0.070 0.000 0.620 98 A CB -0.509 18.453 19.000 -0.063 0.000 0.819 98 A HN 0.190 nan 8.150 nan 0.000 0.442 99 L N -0.225 120.938 121.223 -0.099 0.000 2.068 99 L HA -0.134 4.206 4.340 0.000 0.000 0.204 99 L C 3.066 179.830 176.870 -0.177 0.000 1.076 99 L CA 1.707 56.469 54.840 -0.129 0.000 0.753 99 L CB -0.899 41.089 42.059 -0.118 0.000 0.910 99 L HN 0.642 nan 8.230 nan 0.000 0.439 100 T N -2.376 112.080 114.554 -0.164 0.000 2.653 100 T HA -0.212 4.138 4.350 0.000 0.000 0.268 100 T C 1.919 176.514 174.700 -0.176 0.000 1.035 100 T CA 1.337 63.323 62.100 -0.188 0.000 1.154 100 T CB -1.336 67.454 68.868 -0.130 0.000 0.862 100 T HN 0.416 nan 8.240 nan 0.000 0.441 101 G N 1.616 110.345 108.800 -0.119 0.000 2.459 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.217 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.217 101 G C 1.837 176.681 174.900 -0.093 0.000 1.183 101 G CA 0.892 45.941 45.100 -0.084 0.000 0.776 101 G HN 0.724 nan 8.290 nan 0.000 0.552 102 G N 0.856 109.583 108.800 -0.122 0.000 2.503 102 G HA2 -0.252 3.708 3.960 0.000 0.000 0.221 102 G HA3 -0.252 3.708 3.960 0.000 0.000 0.221 102 G C 1.739 176.567 174.900 -0.120 0.000 1.131 102 G CA 1.027 46.058 45.100 -0.116 0.000 0.756 102 G HN 0.476 nan 8.290 nan 0.000 0.572 103 I N 0.866 121.279 120.570 -0.261 0.000 2.277 103 I HA -0.053 4.117 4.170 0.000 0.000 0.243 103 I C 3.309 179.169 176.117 -0.429 0.000 1.094 103 I CA 0.790 61.812 61.300 -0.464 0.000 1.393 103 I CB -0.443 37.111 38.000 -0.745 0.000 1.078 103 I HN 0.246 nan 8.210 nan 0.000 0.417 104 A N 0.566 123.228 122.820 -0.265 0.000 1.917 104 A HA -0.314 4.006 4.320 0.000 0.000 0.219 104 A C 2.355 179.958 177.584 0.032 0.000 1.182 104 A CA 2.099 54.080 52.037 -0.094 0.000 0.633 104 A CB -1.177 17.810 19.000 -0.022 0.000 0.819 104 A HN 0.546 nan 8.150 nan 0.000 0.448 105 H N -0.195 118.838 119.070 -0.062 0.000 2.423 105 H HA 0.046 4.602 4.556 0.000 0.000 0.297 105 H C 1.832 177.166 175.328 0.010 0.000 1.075 105 H CA 1.501 57.542 56.048 -0.012 0.000 1.342 105 H CB -0.189 29.557 29.762 -0.027 0.000 1.395 105 H HN 0.431 nan 8.280 nan 0.000 0.530 106 L N -0.340 120.925 121.223 0.068 0.000 2.141 106 L HA -0.154 4.186 4.340 0.000 0.000 0.209 106 L C 2.442 179.391 176.870 0.132 0.000 1.094 106 L CA 0.482 55.358 54.840 0.058 0.000 0.763 106 L CB -0.442 41.629 42.059 0.020 0.000 0.908 106 L HN 0.160 nan 8.230 nan 0.000 0.437 107 F N 0.959 120.905 119.950 -0.008 0.000 2.084 107 F HA -0.169 4.358 4.527 0.000 0.000 0.296 107 F C 2.512 178.296 175.800 -0.026 0.000 1.111 107 F CA 1.151 59.150 58.000 -0.001 0.000 1.224 107 F CB -0.656 38.344 39.000 0.000 0.000 0.991 107 F HN -0.007 nan 8.300 nan 0.000 0.471 108 K N -0.186 120.301 120.400 0.146 0.000 2.147 108 K HA -0.234 4.086 4.320 0.000 0.000 0.205 108 K C 2.033 178.609 176.600 -0.040 0.000 1.049 108 K CA 1.382 57.682 56.287 0.021 0.000 0.936 108 K CB -0.345 32.135 32.500 -0.034 0.000 0.722 108 K HN 0.372 nan 8.250 nan 0.000 0.446 109 Q N 1.170 120.916 119.800 -0.091 0.000 2.049 109 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 109 Q C 0.836 176.831 176.000 -0.009 0.000 0.971 109 Q CA 1.488 57.233 55.803 -0.096 0.000 0.833 109 Q CB 0.120 28.785 28.738 -0.123 0.000 0.896 109 Q HN 0.285 nan 8.270 nan 0.000 0.434 110 N N 0.199 118.926 118.700 0.045 0.000 2.314 110 N HA 0.029 4.769 4.740 0.000 0.000 0.200 110 N C -1.073 174.460 175.510 0.040 0.000 1.135 110 N CA 0.189 53.271 53.050 0.054 0.000 0.835 110 N CB 0.310 38.856 38.487 0.097 0.000 0.989 110 N HN 0.182 nan 8.380 nan 0.000 0.478 111 K N -1.854 118.561 120.400 0.026 0.000 3.239 111 K HA -0.155 4.165 4.320 0.000 0.000 0.270 111 K C -1.144 175.445 176.600 -0.018 0.000 1.049 111 K CA 0.111 56.401 56.287 0.005 0.000 0.769 111 K CB -2.597 29.903 32.500 0.001 0.000 1.305 111 K HN -0.093 nan 8.250 nan 0.000 0.469 112 V N 1.462 121.350 119.914 -0.043 0.000 2.435 112 V HA 0.278 4.398 4.120 0.000 0.000 0.290 112 V C 0.538 176.505 176.094 -0.212 0.000 1.030 112 V CA -0.955 61.236 62.300 -0.181 0.000 0.881 112 V CB 1.882 33.472 31.823 -0.389 0.000 0.983 112 V HN 0.265 nan 8.190 nan 0.000 0.445 113 V N 4.777 124.582 119.914 -0.181 0.000 2.387 113 V HA 0.157 4.277 4.120 0.000 0.000 0.260 113 V C 0.189 176.201 176.094 -0.137 0.000 1.054 113 V CA -0.453 61.775 62.300 -0.119 0.000 0.967 113 V CB -0.106 31.670 31.823 -0.077 0.000 1.036 113 V HN 0.891 nan 8.190 nan 0.000 0.481 114 H N 5.084 124.033 119.070 -0.201 0.000 2.646 114 H HA 0.495 5.051 4.556 0.000 0.000 0.325 114 H C -0.678 174.623 175.328 -0.044 0.000 1.075 114 H CA -0.664 55.307 56.048 -0.129 0.000 1.421 114 H CB 1.412 31.186 29.762 0.022 0.000 1.461 114 H HN 0.356 nan 8.280 nan 0.000 0.525 115 V N 6.694 126.493 119.914 -0.191 0.000 2.380 115 V HA 0.089 4.210 4.120 0.000 0.000 0.272 115 V C 0.311 176.293 176.094 -0.185 0.000 1.011 115 V CA -1.233 60.920 62.300 -0.245 0.000 0.826 115 V CB 0.464 32.237 31.823 -0.084 0.000 1.040 115 V HN 0.844 nan 8.190 nan 0.000 0.441 116 N N 3.186 121.694 118.700 -0.320 0.000 2.292 116 N HA 0.295 5.035 4.740 0.000 0.000 0.258 116 N C 0.274 175.785 175.510 0.003 0.000 1.261 116 N CA 2.079 55.095 53.050 -0.056 0.000 0.845 116 N CB 1.077 39.533 38.487 -0.051 0.000 1.064 116 N HN 1.065 nan 8.380 nan 0.000 0.471 117 G N 2.256 111.094 108.800 0.063 0.000 2.307 117 G HA2 0.008 3.968 3.960 0.000 0.000 0.348 117 G HA3 0.008 3.968 3.960 0.000 0.000 0.348 117 G C -1.909 173.072 174.900 0.135 0.000 1.603 117 G CA -0.922 44.234 45.100 0.093 0.000 0.961 117 G HN 0.477 nan 8.290 nan 0.000 0.686 118 Y N 2.350 122.677 120.300 0.045 0.000 2.613 118 Y HA 0.503 5.053 4.550 0.000 0.000 0.354 118 Y C 1.118 177.052 175.900 0.056 0.000 1.063 118 Y CA 0.445 58.582 58.100 0.061 0.000 1.384 118 Y CB 0.365 38.863 38.460 0.065 0.000 1.199 118 Y HN 0.810 nan 8.280 nan 0.000 0.517 119 G N 4.704 113.574 108.800 0.117 0.000 2.569 119 G HA2 0.307 4.267 3.960 0.000 0.000 0.249 119 G HA3 0.307 4.267 3.960 0.000 0.000 0.249 119 G C -1.185 173.810 174.900 0.158 0.000 1.216 119 G CA -0.672 44.496 45.100 0.113 0.000 0.845 119 G HN 0.639 nan 8.290 nan 0.000 0.568 120 K N 1.352 121.829 120.400 0.128 0.000 2.615 120 K HA 0.322 4.642 4.320 0.000 0.000 0.249 120 K C -0.510 176.133 176.600 0.072 0.000 0.977 120 K CA -0.806 55.554 56.287 0.122 0.000 0.833 120 K CB 1.158 33.739 32.500 0.135 0.000 1.208 120 K HN 0.372 nan 8.250 nan 0.000 0.443 121 I N 4.719 125.323 120.570 0.056 0.000 2.769 121 I HA -0.074 4.097 4.170 0.000 0.000 0.285 121 I C 1.241 177.377 176.117 0.032 0.000 1.173 121 I CA 0.501 61.823 61.300 0.038 0.000 1.389 121 I CB 0.717 38.735 38.000 0.031 0.000 1.404 121 I HN 0.812 nan 8.210 nan 0.000 0.544 122 T N 1.153 115.723 114.554 0.027 0.000 3.001 122 T HA 0.398 4.748 4.350 0.000 0.000 0.251 122 T C 0.596 175.305 174.700 0.014 0.000 1.040 122 T CA 0.060 62.173 62.100 0.021 0.000 0.985 122 T CB 0.515 69.397 68.868 0.022 0.000 1.011 122 T HN 0.700 nan 8.240 nan 0.000 0.509 123 G N -0.104 108.704 108.800 0.012 0.000 2.649 123 G HA2 0.435 4.395 3.960 0.000 0.000 0.290 123 G HA3 0.435 4.395 3.960 0.000 0.000 0.290 123 G C 0.023 174.926 174.900 0.006 0.000 1.426 123 G CA -0.784 44.321 45.100 0.007 0.000 0.794 123 G HN -0.080 nan 8.290 nan 0.000 0.483 124 K N -0.721 119.680 120.400 0.002 0.000 2.113 124 K HA -0.121 4.199 4.320 0.000 0.000 0.208 124 K C 0.665 177.266 176.600 0.002 0.000 1.047 124 K CA 1.653 57.940 56.287 -0.001 0.000 0.928 124 K CB -0.004 32.493 32.500 -0.004 0.000 0.716 124 K HN 0.385 nan 8.250 nan 0.000 0.446 125 N N 0.321 119.022 118.700 0.002 0.000 2.480 125 N HA 0.034 4.774 4.740 0.000 0.000 0.281 125 N C -1.419 174.093 175.510 0.003 0.000 1.381 125 N CA -0.242 52.809 53.050 0.002 0.000 0.903 125 N CB 1.020 39.507 38.487 0.001 0.000 1.274 125 N HN 0.191 nan 8.380 nan 0.000 0.505 126 Q N -1.749 118.055 119.800 0.006 0.000 2.545 126 Q HA 0.534 4.874 4.340 0.000 0.000 0.273 126 Q C -2.164 173.845 176.000 0.014 0.000 0.975 126 Q CA -0.882 54.925 55.803 0.008 0.000 0.876 126 Q CB 1.141 29.883 28.738 0.006 0.000 1.472 126 Q HN -0.114 nan 8.270 nan 0.000 0.389 127 V N 1.646 121.569 119.914 0.015 0.000 2.709 127 V HA 0.724 4.844 4.120 0.000 0.000 0.308 127 V C -0.812 175.297 176.094 0.025 0.000 1.062 127 V CA -0.496 61.818 62.300 0.023 0.000 0.901 127 V CB 2.290 34.126 31.823 0.021 0.000 1.003 127 V HN 0.927 nan 8.190 nan 0.000 0.425 128 T N 3.780 118.356 114.554 0.037 0.000 2.809 128 T HA 0.729 5.079 4.350 0.000 0.000 0.284 128 T C 0.043 174.777 174.700 0.057 0.000 0.992 128 T CA -0.185 61.937 62.100 0.038 0.000 0.957 128 T CB 1.570 70.458 68.868 0.034 0.000 0.942 128 T HN 0.974 nan 8.240 nan 0.000 0.439 129 A N 2.627 125.478 122.820 0.051 0.000 2.264 129 A HA 0.839 5.159 4.320 0.000 0.000 0.304 129 A C 0.122 177.749 177.584 0.071 0.000 1.100 129 A CA -0.602 51.478 52.037 0.073 0.000 0.839 129 A CB 0.794 19.824 19.000 0.050 0.000 1.121 129 A HN 0.660 nan 8.150 nan 0.000 0.496 130 T N 1.586 116.198 114.554 0.097 0.000 3.066 130 T HA 0.324 4.674 4.350 0.000 0.000 0.318 130 T C -0.351 174.390 174.700 0.070 0.000 0.979 130 T CA -0.465 61.678 62.100 0.072 0.000 1.025 130 T CB 0.666 69.576 68.868 0.070 0.000 1.002 130 T HN 0.625 nan 8.240 nan 0.000 0.453 131 K N 1.473 121.899 120.400 0.043 0.000 2.285 131 K HA 0.513 4.833 4.320 0.000 0.000 0.255 131 K C 1.493 178.117 176.600 0.040 0.000 1.000 131 K CA 0.250 56.560 56.287 0.038 0.000 0.887 131 K CB 0.054 32.566 32.500 0.019 0.000 0.997 131 K HN 0.571 nan 8.250 nan 0.000 0.510 132 A N 1.432 124.276 122.820 0.039 0.000 1.865 132 A HA -0.246 4.074 4.320 0.000 0.000 0.217 132 A C 1.685 179.280 177.584 0.018 0.000 1.191 132 A CA 2.261 54.319 52.037 0.034 0.000 0.623 132 A CB -0.965 18.056 19.000 0.035 0.000 0.826 132 A HN 0.942 nan 8.150 nan 0.000 0.444 133 D N -1.617 118.791 120.400 0.015 0.000 2.095 133 D HA 0.051 4.691 4.640 0.000 0.000 0.192 133 D C 1.328 177.631 176.300 0.005 0.000 0.990 133 D CA 2.086 56.091 54.000 0.008 0.000 0.836 133 D CB -0.487 40.317 40.800 0.007 0.000 0.979 133 D HN 0.791 nan 8.370 nan 0.000 0.447 134 G N -0.439 108.365 108.800 0.007 0.000 4.470 134 G HA2 0.155 4.115 3.960 0.000 0.000 0.220 134 G HA3 0.155 4.115 3.960 0.000 0.000 0.220 134 G C 0.628 175.532 174.900 0.006 0.000 0.780 134 G CA 0.270 45.373 45.100 0.005 0.000 0.977 134 G HN 0.684 nan 8.290 nan 0.000 0.749 135 G N -0.241 108.563 108.800 0.008 0.000 2.597 135 G HA2 0.473 4.433 3.960 0.000 0.000 0.283 135 G HA3 0.473 4.433 3.960 0.000 0.000 0.283 135 G C 0.164 175.070 174.900 0.011 0.000 1.319 135 G CA 1.083 46.187 45.100 0.007 0.000 1.054 135 G HN 1.247 nan 8.290 nan 0.000 0.583 136 T N -1.285 113.275 114.554 0.009 0.000 4.328 136 T HA 0.364 4.714 4.350 0.000 0.000 0.356 136 T C -1.006 173.699 174.700 0.009 0.000 0.889 136 T CA -0.536 61.572 62.100 0.013 0.000 0.998 136 T CB 1.221 70.097 68.868 0.012 0.000 1.122 136 T HN 0.728 nan 8.240 nan 0.000 0.467 137 Q N 3.229 123.034 119.800 0.009 0.000 2.245 137 Q HA 0.757 5.097 4.340 0.000 0.000 0.256 137 Q C -1.243 174.760 176.000 0.006 0.000 0.942 137 Q CA -0.487 55.317 55.803 0.001 0.000 0.896 137 Q CB 1.697 30.430 28.738 -0.008 0.000 1.272 137 Q HN 0.587 nan 8.270 nan 0.000 0.442 138 V N 4.708 124.623 119.914 0.002 0.000 2.555 138 V HA 0.533 4.653 4.120 0.000 0.000 0.302 138 V C -0.637 175.458 176.094 0.000 0.000 1.038 138 V CA -0.747 61.556 62.300 0.005 0.000 0.887 138 V CB 1.596 33.423 31.823 0.005 0.000 0.991 138 V HN 0.723 nan 8.190 nan 0.000 0.434 139 I N 3.056 123.627 120.570 0.002 0.000 2.441 139 I HA 0.450 4.620 4.170 0.000 0.000 0.295 139 I C -0.395 175.721 176.117 -0.002 0.000 0.994 139 I CA -0.035 61.263 61.300 -0.003 0.000 1.144 139 I CB 1.712 39.708 38.000 -0.007 0.000 1.314 139 I HN 0.576 nan 8.210 nan 0.000 0.445 140 D N 3.075 123.472 120.400 -0.005 0.000 2.456 140 D HA 0.248 4.888 4.640 0.000 0.000 0.287 140 D C -0.317 175.979 176.300 -0.007 0.000 1.186 140 D CA -0.124 53.874 54.000 -0.003 0.000 0.916 140 D CB 0.857 41.657 40.800 -0.001 0.000 1.029 140 D HN 0.481 nan 8.370 nan 0.000 0.498 141 T N -0.733 113.815 114.554 -0.011 0.000 2.925 141 T HA 0.281 4.631 4.350 0.000 0.000 0.285 141 T C 1.011 175.699 174.700 -0.021 0.000 1.021 141 T CA -0.705 61.382 62.100 -0.022 0.000 1.042 141 T CB 1.145 69.995 68.868 -0.031 0.000 1.037 141 T HN 0.250 nan 8.240 nan 0.000 0.481 142 K N 2.042 122.423 120.400 -0.033 0.000 2.404 142 K HA 0.299 4.619 4.320 0.000 0.000 0.194 142 K C 0.336 176.922 176.600 -0.023 0.000 1.023 142 K CA -0.169 56.103 56.287 -0.024 0.000 1.094 142 K CB 0.191 32.679 32.500 -0.019 0.000 0.841 142 K HN 0.244 nan 8.250 nan 0.000 0.523 143 N N 0.883 119.558 118.700 -0.042 0.000 2.324 143 N HA 0.397 5.137 4.740 0.000 0.000 0.285 143 N C -1.532 173.985 175.510 0.012 0.000 1.076 143 N CA -0.529 52.526 53.050 0.009 0.000 0.864 143 N CB 2.136 40.578 38.487 -0.074 0.000 1.632 143 N HN -0.007 nan 8.380 nan 0.000 0.478 144 I N 1.530 122.155 120.570 0.091 0.000 2.509 144 I HA 0.422 4.592 4.170 0.000 0.000 0.293 144 I C -0.470 175.731 176.117 0.139 0.000 1.020 144 I CA -0.623 60.721 61.300 0.072 0.000 1.088 144 I CB 2.502 40.534 38.000 0.054 0.000 1.267 144 I HN 0.180 nan 8.210 nan 0.000 0.430 145 L N 6.856 128.121 121.223 0.070 0.000 2.316 145 L HA 0.544 4.884 4.340 0.000 0.000 0.280 145 L C -0.673 176.236 176.870 0.064 0.000 1.006 145 L CA -0.633 54.254 54.840 0.078 0.000 0.836 145 L CB 1.349 43.398 42.059 -0.017 0.000 1.221 145 L HN 0.529 nan 8.230 nan 0.000 0.418 146 I N 4.391 125.015 120.570 0.089 0.000 2.322 146 I HA 0.235 4.405 4.170 0.000 0.000 0.292 146 I C 0.596 176.752 176.117 0.064 0.000 1.060 146 I CA 0.017 61.359 61.300 0.070 0.000 1.309 146 I CB 1.325 39.369 38.000 0.074 0.000 1.415 146 I HN 0.636 nan 8.210 nan 0.000 0.492 147 A N 4.004 126.853 122.820 0.049 0.000 3.214 147 A HA 0.317 4.637 4.320 0.000 0.000 0.304 147 A C 0.874 178.488 177.584 0.050 0.000 0.969 147 A CA -0.440 51.622 52.037 0.042 0.000 0.986 147 A CB -0.373 18.639 19.000 0.021 0.000 1.073 147 A HN 0.744 nan 8.150 nan 0.000 0.487 148 T N -2.810 111.791 114.554 0.078 0.000 3.107 148 T HA 0.437 4.787 4.350 0.000 0.000 0.249 148 T C 1.415 176.174 174.700 0.098 0.000 1.096 148 T CA 0.833 62.992 62.100 0.098 0.000 1.012 148 T CB -0.113 68.878 68.868 0.204 0.000 0.977 148 T HN 1.839 nan 8.240 nan 0.000 0.527 149 G N 2.107 110.958 108.800 0.086 0.000 2.583 149 G HA2 -0.207 3.753 3.960 0.000 0.000 0.292 149 G HA3 -0.207 3.753 3.960 0.000 0.000 0.292 149 G C 0.114 175.086 174.900 0.119 0.000 1.203 149 G CA 0.570 45.712 45.100 0.070 0.000 0.987 149 G HN 1.597 nan 8.290 nan 0.000 0.554 150 S N -0.420 115.332 115.700 0.087 0.000 2.697 150 S HA 0.825 5.295 4.470 0.000 0.000 0.289 150 S C -0.821 173.837 174.600 0.097 0.000 1.149 150 S CA 0.374 58.646 58.200 0.119 0.000 0.850 150 S CB 2.513 65.760 63.200 0.080 0.000 1.151 150 S HN 1.732 nan 8.310 nan 0.000 0.491 151 E N -0.330 119.950 120.200 0.133 0.000 2.433 151 E HA 0.615 4.965 4.350 0.000 0.000 0.278 151 E C -1.318 175.341 176.600 0.099 0.000 0.976 151 E CA -1.339 55.124 56.400 0.105 0.000 0.793 151 E CB 1.126 30.932 29.700 0.176 0.000 1.311 151 E HN 0.429 nan 8.360 nan 0.000 0.460 152 V N 1.514 121.477 119.914 0.083 0.000 2.720 152 V HA -0.001 4.119 4.120 0.000 0.000 0.307 152 V C 0.111 176.260 176.094 0.091 0.000 1.071 152 V CA 0.498 62.848 62.300 0.083 0.000 1.199 152 V CB 0.522 32.391 31.823 0.077 0.000 0.900 152 V HN 0.724 nan 8.190 nan 0.000 0.494 153 T N 7.984 122.591 114.554 0.088 0.000 2.729 153 T HA 0.292 4.642 4.350 0.000 0.000 0.296 153 T C -2.111 172.648 174.700 0.098 0.000 0.928 153 T CA -0.648 61.503 62.100 0.084 0.000 1.045 153 T CB 0.963 69.878 68.868 0.078 0.000 0.902 153 T HN 0.614 nan 8.240 nan 0.000 0.500 154 P HA 0.260 nan 4.420 nan 0.000 0.280 154 P C -0.722 176.652 177.300 0.123 0.000 1.244 154 P CA -0.680 62.483 63.100 0.106 0.000 0.784 154 P CB 0.546 32.290 31.700 0.074 0.000 0.913 155 F N 5.620 125.581 119.950 0.018 0.000 2.438 155 F HA 0.309 4.836 4.527 0.000 0.000 0.360 155 F C -1.953 173.851 175.800 0.006 0.000 1.118 155 F CA -2.494 55.512 58.000 0.010 0.000 1.164 155 F CB 0.090 39.099 39.000 0.015 0.000 1.131 155 F HN 0.185 nan 8.300 nan 0.000 0.527 156 P HA 0.198 nan 4.420 nan 0.000 0.261 156 P C 0.552 177.698 177.300 -0.257 0.000 1.183 156 P CA 1.354 64.262 63.100 -0.321 0.000 0.761 156 P CB 0.577 32.062 31.700 -0.357 0.000 0.785 157 G N 4.072 112.829 108.800 -0.072 0.000 4.391 157 G HA2 -0.230 3.730 3.960 0.000 0.000 0.210 157 G HA3 -0.230 3.730 3.960 0.000 0.000 0.210 157 G C 0.073 175.025 174.900 0.087 0.000 1.547 157 G CA -0.448 44.656 45.100 0.007 0.000 1.103 157 G HN 0.523 nan 8.290 nan 0.000 0.637 158 I N 3.601 124.295 120.570 0.208 0.000 2.872 158 I HA 0.119 4.289 4.170 0.000 0.000 0.287 158 I C 0.516 176.719 176.117 0.144 0.000 1.197 158 I CA 1.154 62.583 61.300 0.215 0.000 1.390 158 I CB -0.426 37.797 38.000 0.371 0.000 1.400 158 I HN 0.286 nan 8.210 nan 0.000 0.544 159 T N 7.651 122.257 114.554 0.086 0.000 2.738 159 T HA 0.383 4.733 4.350 0.000 0.000 0.298 159 T C 0.720 175.452 174.700 0.053 0.000 0.962 159 T CA -0.603 61.535 62.100 0.064 0.000 0.972 159 T CB 0.770 69.664 68.868 0.043 0.000 0.928 159 T HN 0.199 nan 8.240 nan 0.000 0.474 160 I N 4.596 125.201 120.570 0.059 0.000 2.742 160 I HA 0.014 4.184 4.170 0.000 0.000 0.287 160 I C 0.973 177.108 176.117 0.031 0.000 1.186 160 I CA 0.370 61.696 61.300 0.044 0.000 1.417 160 I CB 0.090 38.121 38.000 0.052 0.000 1.377 160 I HN 0.753 nan 8.210 nan 0.000 0.556 161 D N 3.510 123.921 120.400 0.019 0.000 2.441 161 D HA 0.008 4.648 4.640 0.000 0.000 0.210 161 D C 0.609 176.913 176.300 0.007 0.000 1.102 161 D CA -0.160 53.848 54.000 0.013 0.000 0.840 161 D CB 0.152 40.956 40.800 0.007 0.000 0.990 161 D HN 0.429 nan 8.370 nan 0.000 0.505 162 E N -0.436 119.767 120.200 0.005 0.000 2.513 162 E HA -0.198 4.152 4.350 0.000 0.000 0.257 162 E C -0.067 176.526 176.600 -0.011 0.000 1.098 162 E CA 1.003 57.404 56.400 0.002 0.000 0.752 162 E CB -1.254 28.453 29.700 0.011 0.000 1.324 162 E HN 0.470 nan 8.360 nan 0.000 0.403 163 D N -3.159 117.229 120.400 -0.021 0.000 2.971 163 D HA 0.169 4.809 4.640 0.000 0.000 0.221 163 D C 1.380 177.648 176.300 -0.054 0.000 1.406 163 D CA 1.533 55.513 54.000 -0.034 0.000 1.328 163 D CB 0.040 40.824 40.800 -0.025 0.000 1.369 163 D HN 0.218 nan 8.370 nan 0.000 0.364 164 T N -1.298 113.227 114.554 -0.049 0.000 2.955 164 T HA 0.346 4.696 4.350 0.000 0.000 0.251 164 T C 0.939 175.605 174.700 -0.056 0.000 1.002 164 T CA -0.152 61.910 62.100 -0.064 0.000 0.970 164 T CB 1.035 69.872 68.868 -0.052 0.000 1.091 164 T HN 0.077 nan 8.240 nan 0.000 0.495 165 I N 4.288 124.837 120.570 -0.035 0.000 2.442 165 I HA 0.481 4.651 4.170 0.000 0.000 0.279 165 I C 0.052 176.161 176.117 -0.012 0.000 1.081 165 I CA -1.117 60.170 61.300 -0.023 0.000 1.197 165 I CB 0.758 38.755 38.000 -0.005 0.000 1.394 165 I HN 0.081 nan 8.210 nan 0.000 0.488 166 V N 2.670 122.572 119.914 -0.020 0.000 2.966 166 V HA 0.796 4.916 4.120 0.000 0.000 0.317 166 V C 0.572 176.676 176.094 0.017 0.000 1.070 166 V CA -0.369 61.928 62.300 -0.004 0.000 1.008 166 V CB 1.552 33.364 31.823 -0.019 0.000 1.070 166 V HN 0.697 nan 8.190 nan 0.000 0.457 167 S N 1.049 116.769 115.700 0.034 0.000 2.677 167 S HA 0.374 4.844 4.470 0.000 0.000 0.290 167 S C 1.486 176.125 174.600 0.064 0.000 1.124 167 S CA 0.064 58.294 58.200 0.050 0.000 1.017 167 S CB 0.773 64.005 63.200 0.053 0.000 1.215 167 S HN 1.625 nan 8.310 nan 0.000 0.524 168 S N -0.037 115.708 115.700 0.074 0.000 2.382 168 S HA -0.164 4.306 4.470 0.000 0.000 0.228 168 S C 1.829 176.480 174.600 0.084 0.000 1.027 168 S CA 1.837 60.090 58.200 0.089 0.000 0.991 168 S CB -1.484 61.766 63.200 0.084 0.000 0.823 168 S HN 0.830 nan 8.310 nan 0.000 0.469 169 T N 0.741 115.333 114.554 0.064 0.000 2.867 169 T HA 0.102 4.452 4.350 0.000 0.000 0.268 169 T C 1.671 176.406 174.700 0.058 0.000 1.057 169 T CA 1.553 63.685 62.100 0.053 0.000 1.136 169 T CB -0.901 67.990 68.868 0.038 0.000 0.874 169 T HN 0.606 nan 8.240 nan 0.000 0.466 170 G N -0.481 108.351 108.800 0.053 0.000 2.744 170 G HA2 0.359 4.319 3.960 0.000 0.000 0.211 170 G HA3 0.359 4.319 3.960 0.000 0.000 0.211 170 G C 1.737 176.673 174.900 0.060 0.000 1.146 170 G CA 0.615 45.741 45.100 0.043 0.000 0.787 170 G HN 0.564 nan 8.290 nan 0.000 0.534 171 A N 0.672 123.548 122.820 0.094 0.000 2.015 171 A HA 0.195 4.515 4.320 0.000 0.000 0.219 171 A C 2.129 179.925 177.584 0.354 0.000 1.163 171 A CA 0.611 52.752 52.037 0.173 0.000 0.646 171 A CB -0.245 18.883 19.000 0.213 0.000 0.806 171 A HN 0.343 nan 8.150 nan 0.000 0.448 172 L N -0.764 120.597 121.223 0.229 0.000 2.552 172 L HA 0.071 4.411 4.340 0.000 0.000 0.227 172 L C 0.510 177.499 176.870 0.198 0.000 1.146 172 L CA 0.403 55.364 54.840 0.200 0.000 0.858 172 L CB 0.195 42.316 42.059 0.103 0.000 0.969 172 L HN 0.194 nan 8.230 nan 0.000 0.451 173 S N 0.170 115.984 115.700 0.190 0.000 2.399 173 S HA 0.377 4.847 4.470 0.000 0.000 0.198 173 S C 0.111 174.772 174.600 0.102 0.000 1.294 173 S CA -0.477 57.804 58.200 0.135 0.000 1.237 173 S CB 0.363 63.605 63.200 0.071 0.000 1.286 173 S HN 0.059 nan 8.310 nan 0.000 0.404 174 L N 1.125 122.432 121.223 0.139 0.000 2.479 174 L HA 0.428 4.768 4.340 0.000 0.000 0.248 174 L C 1.103 177.973 176.870 0.001 0.000 1.205 174 L CA -0.292 54.513 54.840 -0.059 0.000 0.817 174 L CB 0.450 42.240 42.059 -0.450 0.000 1.162 174 L HN 0.230 nan 8.230 nan 0.000 0.486 175 K N 0.522 120.886 120.400 -0.060 0.000 2.438 175 K HA 0.208 4.528 4.320 0.000 0.000 0.205 175 K C -0.831 175.750 176.600 -0.032 0.000 1.033 175 K CA -0.070 56.205 56.287 -0.021 0.000 1.089 175 K CB 0.631 33.117 32.500 -0.024 0.000 0.857 175 K HN 0.525 nan 8.250 nan 0.000 0.522 176 K N -1.322 119.035 120.400 -0.072 0.000 2.818 176 K HA 0.124 4.444 4.320 0.000 0.000 0.287 176 K C -0.567 175.954 176.600 -0.131 0.000 1.061 176 K CA -1.057 55.195 56.287 -0.058 0.000 0.858 176 K CB 0.728 33.190 32.500 -0.064 0.000 1.456 176 K HN -0.111 nan 8.250 nan 0.000 0.364 177 V N -0.578 119.310 119.914 -0.044 0.000 2.470 177 V HA 0.390 4.510 4.120 0.000 0.000 0.276 177 V C -2.036 173.969 176.094 -0.148 0.000 1.040 177 V CA -1.169 61.090 62.300 -0.068 0.000 1.008 177 V CB -0.052 31.826 31.823 0.092 0.000 0.990 177 V HN 0.712 nan 8.190 nan 0.000 0.477 178 P HA 0.103 nan 4.420 nan 0.000 0.271 178 P C 0.643 177.866 177.300 -0.127 0.000 1.220 178 P CA 0.016 62.992 63.100 -0.207 0.000 0.768 178 P CB 1.276 32.804 31.700 -0.288 0.000 0.848 179 E N 3.077 123.220 120.200 -0.095 0.000 2.070 179 E HA -0.163 4.187 4.350 0.000 0.000 0.197 179 E C 0.180 176.738 176.600 -0.070 0.000 1.004 179 E CA 1.486 57.847 56.400 -0.066 0.000 0.805 179 E CB 0.275 29.944 29.700 -0.052 0.000 0.744 179 E HN 0.437 nan 8.360 nan 0.000 0.451 180 K N -0.311 120.039 120.400 -0.084 0.000 2.435 180 K HA 0.404 4.724 4.320 0.000 0.000 0.251 180 K C -0.670 175.866 176.600 -0.107 0.000 0.954 180 K CA -0.624 55.612 56.287 -0.084 0.000 0.820 180 K CB 2.132 34.593 32.500 -0.066 0.000 1.292 180 K HN 0.037 nan 8.250 nan 0.000 0.436 181 M N 2.603 122.137 119.600 -0.110 0.000 2.413 181 M HA 0.330 4.810 4.480 0.000 0.000 0.287 181 M C -1.745 174.499 176.300 -0.092 0.000 1.186 181 M CA -0.816 54.413 55.300 -0.117 0.000 0.927 181 M CB 1.921 34.431 32.600 -0.151 0.000 1.715 181 M HN 0.401 nan 8.290 nan 0.000 0.478 182 V N 1.730 121.601 119.914 -0.072 0.000 2.864 182 V HA 0.906 5.026 4.120 0.000 0.000 0.314 182 V C -1.544 174.536 176.094 -0.023 0.000 1.073 182 V CA -0.577 61.696 62.300 -0.044 0.000 0.956 182 V CB 1.942 33.741 31.823 -0.040 0.000 1.023 182 V HN 0.693 nan 8.190 nan 0.000 0.435 183 V N 4.945 124.870 119.914 0.018 0.000 2.443 183 V HA 0.455 4.575 4.120 0.000 0.000 0.293 183 V C -0.034 176.082 176.094 0.037 0.000 1.021 183 V CA -0.366 61.965 62.300 0.051 0.000 0.848 183 V CB 1.493 33.402 31.823 0.143 0.000 0.998 183 V HN 0.824 nan 8.190 nan 0.000 0.424 184 I N 5.190 125.749 120.570 -0.019 0.000 2.363 184 I HA 0.551 4.721 4.170 0.000 0.000 0.292 184 I C 0.941 177.071 176.117 0.022 0.000 1.075 184 I CA 0.438 61.707 61.300 -0.052 0.000 1.333 184 I CB 0.409 38.275 38.000 -0.222 0.000 1.415 184 I HN 0.869 nan 8.210 nan 0.000 0.502 185 G N 4.630 113.469 108.800 0.066 0.000 3.209 185 G HA2 0.078 4.038 3.960 0.000 0.000 0.686 185 G HA3 0.078 4.038 3.960 0.000 0.000 0.686 185 G C -0.294 174.683 174.900 0.129 0.000 1.065 185 G CA -0.364 44.794 45.100 0.097 0.000 0.812 185 G HN 0.945 nan 8.290 nan 0.000 0.573 186 A N 1.833 124.725 122.820 0.121 0.000 3.003 186 A HA 0.781 5.101 4.320 0.000 0.000 0.301 186 A C 1.330 178.981 177.584 0.112 0.000 1.280 186 A CA 1.060 53.179 52.037 0.137 0.000 0.973 186 A CB -0.217 18.849 19.000 0.110 0.000 1.110 186 A HN 2.143 nan 8.150 nan 0.000 0.590 187 G N -1.092 107.786 108.800 0.130 0.000 2.563 187 G HA2 0.375 4.335 3.960 0.000 0.000 0.283 187 G HA3 0.375 4.335 3.960 0.000 0.000 0.283 187 G C 1.141 176.146 174.900 0.176 0.000 1.309 187 G CA 0.173 45.363 45.100 0.151 0.000 1.022 187 G HN 0.214 nan 8.290 nan 0.000 0.501 188 V N 1.129 121.155 119.914 0.186 0.000 2.220 188 V HA -0.253 3.867 4.120 0.000 0.000 0.250 188 V C 2.872 179.069 176.094 0.172 0.000 1.056 188 V CA 2.314 64.723 62.300 0.182 0.000 1.016 188 V CB -0.950 30.961 31.823 0.146 0.000 0.639 188 V HN 0.713 nan 8.190 nan 0.000 0.446 189 I N 1.068 121.727 120.570 0.150 0.000 2.163 189 I HA -0.126 4.044 4.170 0.000 0.000 0.243 189 I C 2.524 178.741 176.117 0.167 0.000 1.085 189 I CA 2.409 63.795 61.300 0.145 0.000 1.347 189 I CB -2.341 35.731 38.000 0.121 0.000 1.044 189 I HN 0.320 nan 8.210 nan 0.000 0.408 190 G N 1.837 110.739 108.800 0.170 0.000 2.553 190 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 190 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 190 G C 1.901 176.963 174.900 0.271 0.000 1.195 190 G CA 2.385 47.605 45.100 0.200 0.000 0.779 190 G HN 0.497 nan 8.290 nan 0.000 0.577 191 V N -0.259 119.810 119.914 0.258 0.000 2.809 191 V HA 0.051 4.171 4.120 0.000 0.000 0.256 191 V C 2.190 178.494 176.094 0.349 0.000 1.080 191 V CA 2.539 65.010 62.300 0.283 0.000 1.102 191 V CB -0.122 31.784 31.823 0.139 0.000 0.705 191 V HN 0.523 nan 8.190 nan 0.000 0.475 192 E N -0.276 120.086 120.200 0.269 0.000 2.016 192 E HA -0.121 4.229 4.350 0.000 0.000 0.190 192 E C 2.091 178.805 176.600 0.191 0.000 0.985 192 E CA 1.570 58.104 56.400 0.222 0.000 0.802 192 E CB -0.136 29.674 29.700 0.182 0.000 0.762 192 E HN 0.553 nan 8.360 nan 0.000 0.448 193 L N 0.192 121.528 121.223 0.188 0.000 2.056 193 L HA -0.062 4.278 4.340 0.000 0.000 0.207 193 L C 2.311 179.298 176.870 0.195 0.000 1.078 193 L CA 1.812 56.747 54.840 0.158 0.000 0.749 193 L CB -0.931 41.254 42.059 0.210 0.000 0.901 193 L HN 0.206 nan 8.230 nan 0.000 0.433 194 G N -1.885 107.070 108.800 0.258 0.000 2.491 194 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 194 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 194 G C 1.873 176.742 174.900 -0.053 0.000 1.180 194 G CA 1.128 46.311 45.100 0.137 0.000 0.774 194 G HN 0.380 nan 8.290 nan 0.000 0.562 195 S N -0.677 115.156 115.700 0.222 0.000 2.383 195 S HA -0.103 4.367 4.470 0.000 0.000 0.229 195 S C 2.508 177.093 174.600 -0.025 0.000 1.030 195 S CA 1.250 59.526 58.200 0.127 0.000 1.002 195 S CB -0.335 63.047 63.200 0.305 0.000 0.829 195 S HN 0.152 nan 8.310 nan 0.000 0.467 196 V N 0.238 120.106 119.914 -0.077 0.000 2.231 196 V HA -0.252 3.868 4.120 0.000 0.000 0.250 196 V C 1.896 177.762 176.094 -0.381 0.000 1.058 196 V CA 2.311 64.438 62.300 -0.289 0.000 1.022 196 V CB -0.732 30.803 31.823 -0.480 0.000 0.640 196 V HN 0.728 nan 8.190 nan 0.000 0.445 197 W N -0.920 120.329 121.300 -0.085 0.000 2.425 197 W HA -0.110 4.550 4.660 0.000 0.000 0.277 197 W C 2.557 178.989 176.519 -0.146 0.000 1.231 197 W CA 0.905 58.179 57.345 -0.119 0.000 1.248 197 W CB -0.347 29.041 29.460 -0.120 0.000 1.117 197 W HN 0.195 nan 8.180 nan 0.000 0.568 198 Q N 1.472 121.249 119.800 -0.038 0.000 2.119 198 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 198 Q C 1.867 177.854 176.000 -0.022 0.000 0.972 198 Q CA 1.468 57.203 55.803 -0.114 0.000 0.847 198 Q CB -0.184 28.376 28.738 -0.295 0.000 0.903 198 Q HN 0.364 nan 8.270 nan 0.000 0.433 199 R N -0.477 120.018 120.500 -0.008 0.000 2.189 199 R HA -0.015 4.325 4.340 0.000 0.000 0.218 199 R C 1.934 178.315 176.300 0.135 0.000 1.074 199 R CA 0.298 56.454 56.100 0.092 0.000 0.991 199 R CB 0.083 30.420 30.300 0.061 0.000 0.883 199 R HN 0.153 nan 8.270 nan 0.000 0.457 200 L N -0.909 120.321 121.223 0.011 0.000 2.418 200 L HA 0.156 4.496 4.340 0.000 0.000 0.218 200 L C 1.507 178.366 176.870 -0.018 0.000 1.125 200 L CA 1.603 56.389 54.840 -0.090 0.000 0.835 200 L CB -0.206 41.811 42.059 -0.070 0.000 0.953 200 L HN 0.498 nan 8.230 nan 0.000 0.454 201 G N -1.862 106.954 108.800 0.026 0.000 2.624 201 G HA2 -0.127 3.833 3.960 0.000 0.000 0.190 201 G HA3 -0.127 3.833 3.960 0.000 0.000 0.190 201 G C 0.598 175.498 174.900 -0.000 0.000 1.008 201 G CA -0.085 45.021 45.100 0.011 0.000 0.731 201 G HN 0.529 nan 8.290 nan 0.000 0.478 202 A N 0.889 123.715 122.820 0.010 0.000 2.531 202 A HA 0.428 4.748 4.320 0.000 0.000 0.236 202 A C 0.266 177.809 177.584 -0.068 0.000 1.062 202 A CA 0.765 52.784 52.037 -0.029 0.000 0.760 202 A CB 0.192 19.183 19.000 -0.015 0.000 0.995 202 A HN 0.334 nan 8.150 nan 0.000 0.501 203 D N 2.509 122.863 120.400 -0.078 0.000 2.352 203 D HA 0.330 4.970 4.640 0.000 0.000 0.245 203 D C -0.757 175.461 176.300 -0.137 0.000 1.224 203 D CA 0.227 54.170 54.000 -0.093 0.000 0.879 203 D CB 0.523 41.283 40.800 -0.066 0.000 1.057 203 D HN 0.137 nan 8.370 nan 0.000 0.491 204 V N 3.458 123.239 119.914 -0.220 0.000 2.513 204 V HA 0.432 4.552 4.120 0.000 0.000 0.299 204 V C 0.377 176.311 176.094 -0.267 0.000 1.035 204 V CA -0.485 61.630 62.300 -0.308 0.000 0.889 204 V CB 2.128 33.594 31.823 -0.595 0.000 0.988 204 V HN 0.520 nan 8.190 nan 0.000 0.440 205 T N 3.541 118.009 114.554 -0.143 0.000 2.928 205 T HA 0.721 5.071 4.350 0.000 0.000 0.296 205 T C -0.362 174.360 174.700 0.037 0.000 1.000 205 T CA -0.284 61.784 62.100 -0.054 0.000 0.989 205 T CB 1.680 70.523 68.868 -0.042 0.000 1.005 205 T HN 0.950 nan 8.240 nan 0.000 0.442 206 A N 2.405 125.279 122.820 0.090 0.000 2.337 206 A HA 0.889 5.209 4.320 0.000 0.000 0.331 206 A C -0.811 176.874 177.584 0.167 0.000 1.137 206 A CA -0.667 51.477 52.037 0.178 0.000 0.807 206 A CB 1.185 20.370 19.000 0.308 0.000 1.250 206 A HN 0.665 nan 8.150 nan 0.000 0.468 207 V N 1.925 121.919 119.914 0.134 0.000 2.419 207 V HA 0.422 4.542 4.120 0.000 0.000 0.287 207 V C -0.740 175.415 176.094 0.101 0.000 1.017 207 V CA -0.321 62.039 62.300 0.100 0.000 0.844 207 V CB 1.145 32.996 31.823 0.047 0.000 1.011 207 V HN 0.985 nan 8.190 nan 0.000 0.429 208 E N 2.779 123.040 120.200 0.101 0.000 2.176 208 E HA 0.438 4.788 4.350 0.000 0.000 0.267 208 E C 0.291 176.944 176.600 0.089 0.000 0.893 208 E CA -0.658 55.795 56.400 0.089 0.000 0.761 208 E CB 1.390 31.110 29.700 0.033 0.000 1.133 208 E HN 0.366 nan 8.360 nan 0.000 0.409 209 F N 4.496 124.445 119.950 -0.002 0.000 2.091 209 F HA -0.110 4.417 4.527 0.000 0.000 0.299 209 F C 0.458 176.230 175.800 -0.046 0.000 1.103 209 F CA 1.299 59.296 58.000 -0.005 0.000 1.228 209 F CB 0.116 39.126 39.000 0.017 0.000 0.984 209 F HN 0.406 nan 8.300 nan 0.000 0.477 210 L N -0.243 120.974 121.223 -0.010 0.000 2.475 210 L HA 0.195 4.535 4.340 0.000 0.000 0.253 210 L C 1.863 178.584 176.870 -0.248 0.000 1.198 210 L CA 0.702 55.443 54.840 -0.165 0.000 0.814 210 L CB -0.277 41.621 42.059 -0.268 0.000 1.134 210 L HN 0.171 nan 8.230 nan 0.000 0.478 211 G N -0.736 107.923 108.800 -0.236 0.000 3.262 211 G HA2 0.179 4.139 3.960 0.000 0.000 0.228 211 G HA3 0.179 4.139 3.960 0.000 0.000 0.228 211 G C 0.022 174.874 174.900 -0.081 0.000 1.197 211 G CA 0.341 45.359 45.100 -0.137 0.000 0.819 211 G HN 0.846 nan 8.290 nan 0.000 0.531 212 H N -3.846 115.170 119.070 -0.090 0.000 2.967 212 H HA 0.635 5.191 4.556 0.000 0.000 0.318 212 H C -1.224 174.018 175.328 -0.143 0.000 1.375 212 H CA -1.089 54.881 56.048 -0.130 0.000 1.132 212 H CB 0.718 30.415 29.762 -0.107 0.000 1.848 212 H HN -0.067 nan 8.280 nan 0.000 0.524 213 V N 0.397 120.347 119.914 0.060 0.000 3.096 213 V HA 0.816 4.936 4.120 0.000 0.000 0.319 213 V C 1.185 177.408 176.094 0.215 0.000 1.082 213 V CA 0.236 62.516 62.300 -0.034 0.000 1.022 213 V CB 0.795 32.377 31.823 -0.402 0.000 1.103 213 V HN 1.540 nan 8.190 nan 0.000 0.455 214 G N 0.719 109.646 108.800 0.211 0.000 2.685 214 G HA2 0.230 4.190 3.960 0.000 0.000 0.387 214 G HA3 0.230 4.190 3.960 0.000 0.000 0.387 214 G C 0.215 175.263 174.900 0.248 0.000 1.324 214 G CA -0.157 45.097 45.100 0.257 0.000 0.878 214 G HN 1.313 nan 8.290 nan 0.000 0.527 215 G N -1.307 107.653 108.800 0.267 0.000 2.803 215 G HA2 0.592 4.552 3.960 0.000 0.000 0.177 215 G HA3 0.592 4.552 3.960 0.000 0.000 0.177 215 G C 0.391 175.438 174.900 0.244 0.000 1.629 215 G CA 0.677 45.933 45.100 0.260 0.000 1.077 215 G HN 1.641 nan 8.290 nan 0.000 0.556 216 V N -0.060 119.980 119.914 0.210 0.000 2.481 216 V HA 0.608 4.728 4.120 0.000 0.000 0.286 216 V C 1.277 177.443 176.094 0.119 0.000 1.042 216 V CA 0.441 62.837 62.300 0.160 0.000 0.928 216 V CB 0.367 32.277 31.823 0.145 0.000 0.986 216 V HN 1.768 nan 8.190 nan 0.000 0.462 217 G N 3.746 112.552 108.800 0.010 0.000 2.159 217 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 217 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 217 G C 0.119 174.840 174.900 -0.298 0.000 0.977 217 G CA 0.343 45.417 45.100 -0.043 0.000 0.652 217 G HN 0.850 nan 8.290 nan 0.000 0.531 218 I N 1.583 121.861 120.570 -0.488 0.000 2.556 218 I HA 0.246 4.416 4.170 0.000 0.000 0.284 218 I C 0.594 176.285 176.117 -0.709 0.000 1.114 218 I CA -0.580 60.134 61.300 -0.978 0.000 1.418 218 I CB 0.505 38.024 38.000 -0.801 0.000 1.394 218 I HN 0.231 nan 8.210 nan 0.000 0.552 219 D N 7.230 127.182 120.400 -0.746 0.000 2.493 219 D HA -0.087 4.553 4.640 0.000 0.000 0.240 219 D C 1.138 177.164 176.300 -0.457 0.000 1.142 219 D CA -0.331 53.303 54.000 -0.611 0.000 0.872 219 D CB 1.069 41.334 40.800 -0.891 0.000 1.173 219 D HN 0.566 nan 8.370 nan 0.000 0.467 220 M N 3.331 122.713 119.600 -0.363 0.000 2.073 220 M HA -0.197 4.283 4.480 0.000 0.000 0.258 220 M C 1.888 178.068 176.300 -0.200 0.000 1.070 220 M CA 1.592 56.729 55.300 -0.272 0.000 1.103 220 M CB -1.165 31.320 32.600 -0.191 0.000 1.321 220 M HN 0.630 nan 8.290 nan 0.000 0.405 221 E N 0.355 120.442 120.200 -0.189 0.000 2.049 221 E HA -0.220 4.130 4.350 0.000 0.000 0.198 221 E C 1.991 178.520 176.600 -0.119 0.000 1.007 221 E CA 1.834 58.153 56.400 -0.135 0.000 0.809 221 E CB -0.236 29.386 29.700 -0.131 0.000 0.749 221 E HN 0.665 nan 8.360 nan 0.000 0.450 222 I N -1.255 119.218 120.570 -0.162 0.000 2.439 222 I HA -0.148 4.022 4.170 0.000 0.000 0.251 222 I C 2.459 178.543 176.117 -0.054 0.000 1.139 222 I CA 1.488 62.732 61.300 -0.094 0.000 1.438 222 I CB -0.278 37.669 38.000 -0.088 0.000 1.085 222 I HN -0.010 nan 8.210 nan 0.000 0.427 223 S N 1.559 117.185 115.700 -0.124 0.000 2.382 223 S HA -0.156 4.314 4.470 0.000 0.000 0.228 223 S C 2.066 176.665 174.600 -0.001 0.000 1.027 223 S CA 1.095 59.263 58.200 -0.054 0.000 0.991 223 S CB -0.229 62.853 63.200 -0.197 0.000 0.823 223 S HN 0.455 nan 8.310 nan 0.000 0.469 224 K N 1.610 121.981 120.400 -0.049 0.000 2.001 224 K HA 0.038 4.358 4.320 0.000 0.000 0.208 224 K C 1.962 178.556 176.600 -0.009 0.000 1.048 224 K CA 1.336 57.596 56.287 -0.045 0.000 0.932 224 K CB -1.117 31.353 32.500 -0.049 0.000 0.715 224 K HN 0.386 nan 8.250 nan 0.000 0.437 225 N N 0.887 119.596 118.700 0.015 0.000 2.192 225 N HA -0.170 4.570 4.740 0.000 0.000 0.188 225 N C 1.572 177.154 175.510 0.120 0.000 1.013 225 N CA 0.815 53.895 53.050 0.050 0.000 0.863 225 N CB -0.414 38.099 38.487 0.043 0.000 0.990 225 N HN 0.104 nan 8.380 nan 0.000 0.430 226 F N 1.923 121.840 119.950 -0.055 0.000 2.084 226 F HA -0.114 4.413 4.527 0.000 0.000 0.296 226 F C 2.539 178.300 175.800 -0.064 0.000 1.111 226 F CA 1.436 59.407 58.000 -0.048 0.000 1.224 226 F CB -0.996 37.966 39.000 -0.063 0.000 0.991 226 F HN 0.103 nan 8.300 nan 0.000 0.471 227 Q N 0.399 120.073 119.800 -0.210 0.000 2.096 227 Q HA -0.293 4.047 4.340 0.000 0.000 0.208 227 Q C 2.545 178.456 176.000 -0.147 0.000 0.993 227 Q CA 2.377 57.941 55.803 -0.399 0.000 0.862 227 Q CB -0.554 27.948 28.738 -0.393 0.000 0.915 227 Q HN 0.425 nan 8.270 nan 0.000 0.416 228 R N -0.092 120.376 120.500 -0.053 0.000 2.115 228 R HA -0.105 4.235 4.340 0.000 0.000 0.230 228 R C 2.039 178.362 176.300 0.039 0.000 1.111 228 R CA 1.131 57.237 56.100 0.010 0.000 0.976 228 R CB -0.034 30.275 30.300 0.015 0.000 0.870 228 R HN 0.389 nan 8.270 nan 0.000 0.445 229 I N 1.004 121.600 120.570 0.044 0.000 2.233 229 I HA -0.228 3.942 4.170 0.000 0.000 0.243 229 I C 2.276 178.432 176.117 0.066 0.000 1.093 229 I CA 0.729 62.074 61.300 0.075 0.000 1.380 229 I CB -1.118 36.955 38.000 0.121 0.000 1.067 229 I HN 0.169 nan 8.210 nan 0.000 0.413 230 L N 0.755 121.975 121.223 -0.004 0.000 2.129 230 L HA -0.222 4.118 4.340 0.000 0.000 0.212 230 L C 2.653 179.609 176.870 0.143 0.000 1.087 230 L CA 1.759 56.617 54.840 0.030 0.000 0.757 230 L CB -0.937 41.041 42.059 -0.135 0.000 0.896 230 L HN 0.368 nan 8.230 nan 0.000 0.434 231 Q N -0.982 118.903 119.800 0.141 0.000 2.020 231 Q HA -0.192 4.148 4.340 0.000 0.000 0.198 231 Q C 2.077 178.143 176.000 0.110 0.000 0.974 231 Q CA 1.124 57.016 55.803 0.148 0.000 0.829 231 Q CB -0.255 28.575 28.738 0.154 0.000 0.894 231 Q HN 0.434 nan 8.270 nan 0.000 0.433 232 K N 0.819 121.275 120.400 0.094 0.000 2.366 232 K HA -0.210 4.110 4.320 0.000 0.000 0.202 232 K C 1.820 178.479 176.600 0.100 0.000 1.045 232 K CA 1.181 57.521 56.287 0.088 0.000 0.934 232 K CB -0.025 32.526 32.500 0.085 0.000 0.746 232 K HN 0.322 nan 8.250 nan 0.000 0.470 233 Q N -1.216 118.651 119.800 0.112 0.000 2.424 233 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 233 Q C 0.905 176.968 176.000 0.105 0.000 0.933 233 Q CA 0.531 56.405 55.803 0.119 0.000 0.929 233 Q CB 0.894 29.694 28.738 0.104 0.000 1.037 233 Q HN 0.508 nan 8.270 nan 0.000 0.511 234 G N 0.580 109.438 108.800 0.096 0.000 2.168 234 G HA2 -0.241 3.719 3.960 0.000 0.000 0.197 234 G HA3 -0.241 3.719 3.960 0.000 0.000 0.197 234 G C -0.391 174.532 174.900 0.038 0.000 0.997 234 G CA -0.571 44.564 45.100 0.059 0.000 0.658 234 G HN 0.269 nan 8.290 nan 0.000 0.513 235 F N 2.620 122.507 119.950 -0.105 0.000 2.427 235 F HA 0.618 5.145 4.527 0.000 0.000 0.352 235 F C 0.670 176.232 175.800 -0.395 0.000 1.100 235 F CA -0.861 56.984 58.000 -0.258 0.000 1.191 235 F CB 0.753 39.597 39.000 -0.261 0.000 1.128 235 F HN -0.021 nan 8.300 nan 0.000 0.533 236 K N 6.041 126.429 120.400 -0.020 0.000 2.185 236 K HA 0.419 4.739 4.320 0.000 0.000 0.269 236 K C -1.264 175.105 176.600 -0.385 0.000 0.987 236 K CA -0.449 55.757 56.287 -0.134 0.000 0.865 236 K CB 1.256 33.717 32.500 -0.064 0.000 1.090 236 K HN 0.374 nan 8.250 nan 0.000 0.450 237 F N 1.269 121.263 119.950 0.074 0.000 2.541 237 F HA 0.472 4.999 4.527 0.000 0.000 0.331 237 F C 0.079 175.886 175.800 0.012 0.000 1.057 237 F CA -0.784 57.226 58.000 0.017 0.000 0.975 237 F CB 1.655 40.617 39.000 -0.064 0.000 1.246 237 F HN 0.174 nan 8.300 nan 0.000 0.484 238 K N 2.608 123.147 120.400 0.232 0.000 2.762 238 K HA 0.473 4.793 4.320 0.000 0.000 0.272 238 K C -1.987 174.665 176.600 0.087 0.000 1.093 238 K CA -0.392 55.965 56.287 0.116 0.000 1.048 238 K CB 1.104 33.650 32.500 0.077 0.000 1.304 238 K HN 0.338 nan 8.250 nan 0.000 0.511 239 L N 0.256 121.502 121.223 0.038 0.000 2.286 239 L HA 0.562 4.902 4.340 0.000 0.000 0.265 239 L C 0.234 177.062 176.870 -0.070 0.000 1.012 239 L CA -0.701 54.128 54.840 -0.018 0.000 0.818 239 L CB 0.734 42.757 42.059 -0.061 0.000 1.337 239 L HN 0.563 nan 8.230 nan 0.000 0.438 240 N N -1.966 116.647 118.700 -0.144 0.000 2.754 240 N HA -0.171 4.569 4.740 0.000 0.000 0.248 240 N C -0.846 174.557 175.510 -0.177 0.000 1.093 240 N CA 1.128 54.030 53.050 -0.247 0.000 0.699 240 N CB -1.081 37.294 38.487 -0.186 0.000 1.016 240 N HN 0.792 nan 8.380 nan 0.000 0.552 241 T N 0.369 114.873 114.554 -0.084 0.000 2.847 241 T HA 0.296 4.646 4.350 0.000 0.000 0.291 241 T C -0.131 174.641 174.700 0.120 0.000 0.998 241 T CA -0.884 61.222 62.100 0.010 0.000 0.967 241 T CB 1.166 70.050 68.868 0.026 0.000 0.954 241 T HN 0.240 nan 8.240 nan 0.000 0.441 242 K N 2.326 122.828 120.400 0.171 0.000 2.118 242 K HA 0.712 5.032 4.320 0.000 0.000 0.267 242 K C -0.349 176.359 176.600 0.180 0.000 0.991 242 K CA -0.722 55.736 56.287 0.284 0.000 0.916 242 K CB 1.564 34.269 32.500 0.342 0.000 1.041 242 K HN 0.326 nan 8.250 nan 0.000 0.455 243 V N 2.516 122.545 119.914 0.192 0.000 2.612 243 V HA 0.196 4.316 4.120 0.000 0.000 0.301 243 V C 0.771 177.001 176.094 0.227 0.000 1.046 243 V CA 0.197 62.581 62.300 0.140 0.000 0.946 243 V CB 1.520 33.340 31.823 -0.005 0.000 1.003 243 V HN 1.120 nan 8.190 nan 0.000 0.459 244 T N 1.706 116.359 114.554 0.165 0.000 2.990 244 T HA 0.573 4.923 4.350 0.000 0.000 0.250 244 T C 0.628 175.424 174.700 0.160 0.000 1.041 244 T CA 0.511 62.701 62.100 0.150 0.000 1.010 244 T CB 0.110 69.034 68.868 0.093 0.000 1.003 244 T HN 1.805 nan 8.240 nan 0.000 0.499 245 G N -0.031 108.872 108.800 0.171 0.000 2.347 245 G HA2 0.555 4.515 3.960 0.000 0.000 0.303 245 G HA3 0.555 4.515 3.960 0.000 0.000 0.303 245 G C -1.688 173.269 174.900 0.096 0.000 1.481 245 G CA -0.400 44.799 45.100 0.164 0.000 0.914 245 G HN 0.790 nan 8.290 nan 0.000 0.638 246 A N -0.383 122.487 122.820 0.083 0.000 2.498 246 A HA 1.057 5.377 4.320 0.000 0.000 0.298 246 A C -0.105 177.499 177.584 0.034 0.000 1.075 246 A CA 0.098 52.158 52.037 0.038 0.000 0.714 246 A CB 2.074 21.080 19.000 0.009 0.000 1.299 246 A HN 2.251 nan 8.150 nan 0.000 0.407 247 T N -0.583 113.982 114.554 0.018 0.000 2.971 247 T HA 0.586 4.936 4.350 0.000 0.000 0.304 247 T C -1.134 173.568 174.700 0.004 0.000 1.038 247 T CA -1.063 61.046 62.100 0.014 0.000 1.007 247 T CB 1.237 70.114 68.868 0.015 0.000 1.055 247 T HN 0.617 nan 8.240 nan 0.000 0.451 248 K N 2.395 122.795 120.400 0.001 0.000 2.378 248 K HA 0.440 4.760 4.320 0.000 0.000 0.288 248 K C 0.095 176.691 176.600 -0.006 0.000 1.057 248 K CA -0.396 55.887 56.287 -0.006 0.000 0.971 248 K CB 0.242 32.738 32.500 -0.007 0.000 0.975 248 K HN 0.548 nan 8.250 nan 0.000 0.475 249 K N 0.977 121.372 120.400 -0.008 0.000 2.273 249 K HA 0.174 4.494 4.320 0.000 0.000 0.240 249 K C 0.880 177.475 176.600 -0.009 0.000 1.056 249 K CA -0.290 55.992 56.287 -0.007 0.000 0.910 249 K CB 0.513 33.008 32.500 -0.009 0.000 1.196 249 K HN 0.515 nan 8.250 nan 0.000 0.509 250 S N 0.756 116.451 115.700 -0.007 0.000 2.489 250 S HA -0.096 4.374 4.470 0.000 0.000 0.228 250 S C 1.026 175.620 174.600 -0.010 0.000 0.995 250 S CA 0.665 58.860 58.200 -0.008 0.000 0.934 250 S CB -0.077 63.119 63.200 -0.006 0.000 0.771 250 S HN 0.522 nan 8.310 nan 0.000 0.522 251 D N 0.802 121.195 120.400 -0.012 0.000 2.378 251 D HA -0.000 4.640 4.640 0.000 0.000 0.222 251 D C 1.565 177.854 176.300 -0.018 0.000 0.980 251 D CA 0.923 54.914 54.000 -0.014 0.000 0.907 251 D CB -0.105 40.686 40.800 -0.015 0.000 0.899 251 D HN 0.507 nan 8.370 nan 0.000 0.527 252 G N 0.612 109.401 108.800 -0.018 0.000 2.225 252 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 252 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 252 G C 0.676 175.559 174.900 -0.028 0.000 0.988 252 G CA 0.474 45.561 45.100 -0.023 0.000 0.625 252 G HN 0.362 nan 8.290 nan 0.000 0.527 253 K N -0.278 120.106 120.400 -0.027 0.000 2.318 253 K HA 0.687 5.007 4.320 0.000 0.000 0.243 253 K C -0.127 176.455 176.600 -0.029 0.000 1.047 253 K CA -0.017 56.251 56.287 -0.032 0.000 0.937 253 K CB 1.077 33.559 32.500 -0.030 0.000 1.225 253 K HN 0.553 nan 8.250 nan 0.000 0.506 254 I N -0.835 119.716 120.570 -0.032 0.000 2.769 254 I HA 0.264 4.434 4.170 0.000 0.000 0.298 254 I C -1.926 174.177 176.117 -0.024 0.000 1.128 254 I CA -0.299 60.985 61.300 -0.026 0.000 1.031 254 I CB 2.406 40.388 38.000 -0.031 0.000 1.235 254 I HN 0.412 nan 8.210 nan 0.000 0.423 255 D N 5.905 126.296 120.400 -0.015 0.000 2.549 255 D HA 0.533 5.173 4.640 0.000 0.000 0.251 255 D C -0.997 175.300 176.300 -0.006 0.000 1.153 255 D CA -0.107 53.886 54.000 -0.011 0.000 0.861 255 D CB 2.100 42.897 40.800 -0.006 0.000 1.207 255 D HN 0.521 nan 8.370 nan 0.000 0.543 256 V N 0.341 120.249 119.914 -0.011 0.000 2.398 256 V HA 0.680 4.800 4.120 0.000 0.000 0.286 256 V C -0.120 175.977 176.094 0.005 0.000 1.026 256 V CA -0.662 61.633 62.300 -0.009 0.000 0.868 256 V CB 1.718 33.522 31.823 -0.032 0.000 0.982 256 V HN 0.395 nan 8.190 nan 0.000 0.443 257 S N 6.653 122.365 115.700 0.022 0.000 2.430 257 S HA 0.681 5.151 4.470 0.000 0.000 0.289 257 S C 0.039 174.663 174.600 0.040 0.000 1.143 257 S CA -0.428 57.790 58.200 0.030 0.000 1.067 257 S CB 0.590 63.813 63.200 0.038 0.000 0.964 257 S HN 0.972 nan 8.310 nan 0.000 0.485 258 I N 0.476 121.066 120.570 0.034 0.000 3.619 258 I HA 0.927 5.097 4.170 0.000 0.000 0.284 258 I C -0.324 175.821 176.117 0.048 0.000 1.240 258 I CA -0.894 60.432 61.300 0.045 0.000 1.016 258 I CB 1.256 39.277 38.000 0.034 0.000 1.374 258 I HN 0.639 nan 8.210 nan 0.000 0.553 259 E N 0.826 121.057 120.200 0.052 0.000 2.857 259 E HA 0.503 4.853 4.350 0.000 0.000 0.309 259 E C -1.375 175.252 176.600 0.044 0.000 1.113 259 E CA -0.540 55.887 56.400 0.046 0.000 0.906 259 E CB 0.577 30.310 29.700 0.055 0.000 1.191 259 E HN 1.150 nan 8.360 nan 0.000 0.449 260 A N 2.522 125.356 122.820 0.023 0.000 2.614 260 A HA 0.384 4.705 4.320 0.000 0.000 0.231 260 A C 1.363 178.949 177.584 0.003 0.000 1.076 260 A CA 0.912 52.949 52.037 -0.000 0.000 0.767 260 A CB -0.016 18.979 19.000 -0.009 0.000 1.012 260 A HN 1.075 nan 8.150 nan 0.000 0.512 261 A N 1.179 123.961 122.820 -0.064 0.000 1.835 261 A HA -0.037 4.283 4.320 0.000 0.000 0.215 261 A C 2.490 180.068 177.584 -0.010 0.000 1.199 261 A CA 2.617 54.589 52.037 -0.108 0.000 0.615 261 A CB -1.354 17.381 19.000 -0.442 0.000 0.838 261 A HN 1.586 nan 8.150 nan 0.000 0.444 262 S N -0.320 115.354 115.700 -0.043 0.000 2.311 262 S HA 0.245 4.715 4.470 0.000 0.000 0.209 262 S C 1.804 176.414 174.600 0.015 0.000 1.029 262 S CA 0.792 58.990 58.200 -0.003 0.000 0.968 262 S CB -1.484 61.703 63.200 -0.022 0.000 0.946 262 S HN 0.777 nan 8.310 nan 0.000 0.450 263 G N 1.019 109.821 108.800 0.004 0.000 2.679 263 G HA2 0.425 4.385 3.960 0.000 0.000 0.158 263 G HA3 0.425 4.385 3.960 0.000 0.000 0.158 263 G C 0.358 175.270 174.900 0.019 0.000 1.702 263 G CA 0.057 45.163 45.100 0.011 0.000 1.041 263 G HN 1.254 nan 8.290 nan 0.000 0.507 264 G N -1.136 107.673 108.800 0.016 0.000 4.220 264 G HA2 0.408 4.368 3.960 0.000 0.000 0.256 264 G HA3 0.408 4.368 3.960 0.000 0.000 0.256 264 G C -0.128 174.782 174.900 0.016 0.000 1.520 264 G CA -0.410 44.702 45.100 0.021 0.000 0.608 264 G HN 0.209 nan 8.290 nan 0.000 0.415 265 K N 1.564 121.972 120.400 0.014 0.000 3.165 265 K HA 0.385 4.705 4.320 0.000 0.000 0.270 265 K C 1.210 177.819 176.600 0.016 0.000 1.111 265 K CA -0.312 55.982 56.287 0.012 0.000 1.216 265 K CB -0.066 32.439 32.500 0.009 0.000 1.229 265 K HN 0.734 nan 8.250 nan 0.000 0.435 266 A N 1.369 124.200 122.820 0.019 0.000 2.538 266 A HA -0.178 4.142 4.320 0.000 0.000 0.282 266 A C 0.435 178.030 177.584 0.018 0.000 0.945 266 A CA 0.992 53.042 52.037 0.021 0.000 1.041 266 A CB -0.433 18.579 19.000 0.020 0.000 0.791 266 A HN 0.516 nan 8.150 nan 0.000 0.445 267 E N 1.496 121.708 120.200 0.020 0.000 2.445 267 E HA 0.729 5.079 4.350 0.000 0.000 0.273 267 E C -1.668 174.941 176.600 0.015 0.000 0.961 267 E CA -0.760 55.649 56.400 0.015 0.000 0.807 267 E CB 2.124 31.832 29.700 0.013 0.000 1.362 267 E HN 0.427 nan 8.360 nan 0.000 0.453 268 V N 2.673 122.593 119.914 0.010 0.000 2.577 268 V HA 0.443 4.563 4.120 0.000 0.000 0.303 268 V C -0.420 175.675 176.094 0.002 0.000 1.042 268 V CA -0.575 61.729 62.300 0.008 0.000 0.872 268 V CB 1.577 33.404 31.823 0.007 0.000 0.998 268 V HN 0.514 nan 8.190 nan 0.000 0.423 269 I N 3.352 123.921 120.570 -0.002 0.000 2.493 269 I HA 0.533 4.703 4.170 0.000 0.000 0.298 269 I C 0.094 176.203 176.117 -0.015 0.000 0.998 269 I CA -0.338 60.956 61.300 -0.009 0.000 1.137 269 I CB 2.313 40.307 38.000 -0.010 0.000 1.310 269 I HN 0.599 nan 8.210 nan 0.000 0.445 270 T N 4.506 119.049 114.554 -0.019 0.000 2.912 270 T HA 0.744 5.094 4.350 0.000 0.000 0.288 270 T C -0.647 174.033 174.700 -0.034 0.000 1.030 270 T CA -0.373 61.713 62.100 -0.023 0.000 1.020 270 T CB 1.134 69.991 68.868 -0.019 0.000 1.056 270 T HN 0.921 nan 8.240 nan 0.000 0.480 271 C N 2.156 121.431 119.300 -0.040 0.000 3.284 271 C HA 0.711 5.171 4.460 0.000 0.000 0.348 271 C C 0.103 175.057 174.990 -0.060 0.000 1.448 271 C CA -0.616 58.370 59.018 -0.054 0.000 1.223 271 C CB 0.598 28.301 27.740 -0.061 0.000 1.588 271 C HN 0.742 nan 8.230 nan 0.000 0.451 272 D N -0.042 120.311 120.400 -0.078 0.000 2.431 272 D HA 0.290 4.930 4.640 0.000 0.000 0.227 272 D C 0.400 176.638 176.300 -0.104 0.000 1.030 272 D CA 0.819 54.767 54.000 -0.086 0.000 0.897 272 D CB 0.587 41.329 40.800 -0.097 0.000 1.058 272 D HN 0.600 nan 8.370 nan 0.000 0.500 273 V N 1.072 120.911 119.914 -0.125 0.000 2.823 273 V HA 0.476 4.596 4.120 0.000 0.000 0.312 273 V C -0.780 175.249 176.094 -0.108 0.000 1.072 273 V CA -0.969 61.250 62.300 -0.136 0.000 0.937 273 V CB 2.997 34.693 31.823 -0.211 0.000 1.013 273 V HN -0.022 nan 8.190 nan 0.000 0.430 274 L N 3.796 124.966 121.223 -0.088 0.000 2.406 274 L HA 0.594 4.934 4.340 0.000 0.000 0.272 274 L C -1.330 175.506 176.870 -0.056 0.000 0.980 274 L CA -0.507 54.290 54.840 -0.070 0.000 0.831 274 L CB 1.564 43.585 42.059 -0.064 0.000 1.253 274 L HN 0.602 nan 8.230 nan 0.000 0.406 275 L N 5.887 127.086 121.223 -0.040 0.000 2.272 275 L HA 0.470 4.810 4.340 0.000 0.000 0.289 275 L C -0.854 176.013 176.870 -0.006 0.000 1.032 275 L CA -0.604 54.233 54.840 -0.006 0.000 0.810 275 L CB 1.843 43.920 42.059 0.031 0.000 1.205 275 L HN 0.372 nan 8.230 nan 0.000 0.422 276 V N 4.814 124.731 119.914 0.005 0.000 2.288 276 V HA 0.142 4.262 4.120 0.000 0.000 0.266 276 V C 0.057 176.181 176.094 0.050 0.000 1.048 276 V CA -0.344 61.958 62.300 0.004 0.000 0.842 276 V CB 0.769 32.601 31.823 0.015 0.000 1.064 276 V HN 0.858 nan 8.190 nan 0.000 0.472 277 C N 5.810 125.144 119.300 0.056 0.000 2.641 277 C HA 0.339 4.799 4.460 0.000 0.000 0.294 277 C C 1.877 176.921 174.990 0.091 0.000 1.496 277 C CA -0.490 58.578 59.018 0.085 0.000 1.672 277 C CB -1.269 26.533 27.740 0.103 0.000 2.763 277 C HN 0.717 nan 8.230 nan 0.000 0.545 278 I N 2.012 122.643 120.570 0.100 0.000 2.099 278 I HA 0.069 4.239 4.170 0.000 0.000 0.239 278 I C 1.619 177.797 176.117 0.102 0.000 1.066 278 I CA 1.959 63.331 61.300 0.121 0.000 1.324 278 I CB -1.226 36.876 38.000 0.170 0.000 1.037 278 I HN 0.645 nan 8.210 nan 0.000 0.401 279 G N -0.618 108.239 108.800 0.096 0.000 2.320 279 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 279 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 279 G C -0.861 174.088 174.900 0.082 0.000 1.306 279 G CA -0.860 44.291 45.100 0.085 0.000 0.836 279 G HN -0.017 nan 8.290 nan 0.000 0.517 280 R N -0.360 120.185 120.500 0.076 0.000 2.892 280 R HA 0.741 5.081 4.340 0.000 0.000 0.265 280 R C -0.389 175.954 176.300 0.072 0.000 1.025 280 R CA -0.913 55.233 56.100 0.076 0.000 0.982 280 R CB 2.461 32.804 30.300 0.072 0.000 1.185 280 R HN 0.836 nan 8.270 nan 0.000 0.484 281 R N 0.739 121.288 120.500 0.082 0.000 2.740 281 R HA 0.486 4.826 4.340 0.000 0.000 0.273 281 R C -3.028 173.330 176.300 0.097 0.000 0.998 281 R CA -2.050 54.094 56.100 0.074 0.000 0.900 281 R CB 2.017 32.355 30.300 0.063 0.000 1.223 281 R HN 0.310 nan 8.270 nan 0.000 0.466 282 P HA 0.014 nan 4.420 nan 0.000 0.267 282 P C -1.038 176.346 177.300 0.139 0.000 1.200 282 P CA 0.013 63.175 63.100 0.104 0.000 0.772 282 P CB 0.299 32.037 31.700 0.064 0.000 0.855 283 F N 3.076 123.043 119.950 0.027 0.000 2.388 283 F HA 0.359 4.886 4.527 0.000 0.000 0.358 283 F C 0.355 176.172 175.800 0.028 0.000 1.122 283 F CA -0.093 57.925 58.000 0.030 0.000 1.056 283 F CB 0.995 40.011 39.000 0.027 0.000 1.155 283 F HN 0.238 nan 8.300 nan 0.000 0.461 284 T N 1.886 116.171 114.554 -0.448 0.000 3.393 284 T HA 0.196 4.546 4.350 0.000 0.000 0.298 284 T C 0.112 174.587 174.700 -0.376 0.000 1.004 284 T CA -0.612 61.312 62.100 -0.293 0.000 0.956 284 T CB -0.250 68.548 68.868 -0.117 0.000 1.182 284 T HN 0.524 nan 8.240 nan 0.000 0.497 285 K N 2.291 122.220 120.400 -0.786 0.000 2.412 285 K HA 0.116 4.436 4.320 0.000 0.000 0.281 285 K C 0.054 176.655 176.600 0.001 0.000 1.027 285 K CA -0.054 56.005 56.287 -0.380 0.000 0.989 285 K CB 0.159 32.400 32.500 -0.432 0.000 0.935 285 K HN 0.156 nan 8.250 nan 0.000 0.475 286 N N 2.156 120.873 118.700 0.028 0.000 2.708 286 N HA -0.244 4.496 4.740 0.000 0.000 0.251 286 N C 0.355 175.977 175.510 0.187 0.000 1.123 286 N CA 0.722 53.836 53.050 0.106 0.000 0.739 286 N CB -1.158 37.394 38.487 0.108 0.000 1.113 286 N HN 0.508 nan 8.380 nan 0.000 0.561 287 L N -0.255 121.035 121.223 0.112 0.000 2.395 287 L HA 0.221 4.561 4.340 0.000 0.000 0.218 287 L C 1.608 178.521 176.870 0.071 0.000 1.130 287 L CA 1.942 56.842 54.840 0.101 0.000 0.826 287 L CB -0.343 41.744 42.059 0.046 0.000 0.941 287 L HN 0.515 nan 8.230 nan 0.000 0.451 288 G N -0.779 108.050 108.800 0.048 0.000 2.132 288 G HA2 -0.262 3.698 3.960 0.000 0.000 0.228 288 G HA3 -0.262 3.698 3.960 0.000 0.000 0.228 288 G C 0.877 175.787 174.900 0.017 0.000 1.000 288 G CA 0.494 45.613 45.100 0.031 0.000 0.693 288 G HN 0.548 nan 8.290 nan 0.000 0.515 289 L N -3.382 117.847 121.223 0.010 0.000 2.477 289 L HA 0.406 4.746 4.340 0.000 0.000 0.220 289 L C 2.124 178.992 176.870 -0.004 0.000 1.106 289 L CA 0.886 55.728 54.840 0.003 0.000 0.851 289 L CB -0.366 41.695 42.059 0.002 0.000 0.994 289 L HN 0.007 nan 8.230 nan 0.000 0.462 290 E N 2.117 122.314 120.200 -0.006 0.000 2.051 290 E HA -0.193 4.157 4.350 0.000 0.000 0.192 290 E C 2.000 178.596 176.600 -0.007 0.000 0.991 290 E CA 1.784 58.179 56.400 -0.009 0.000 0.799 290 E CB -0.295 29.398 29.700 -0.012 0.000 0.748 290 E HN 0.737 nan 8.360 nan 0.000 0.449 291 E N 0.647 120.845 120.200 -0.003 0.000 2.511 291 E HA -0.066 4.284 4.350 0.000 0.000 0.196 291 E C 1.824 178.422 176.600 -0.003 0.000 1.066 291 E CA 0.244 56.643 56.400 -0.003 0.000 0.871 291 E CB -0.104 29.596 29.700 -0.001 0.000 0.863 291 E HN 0.260 nan 8.360 nan 0.000 0.520 292 L N -0.021 121.200 121.223 -0.003 0.000 2.307 292 L HA 0.131 4.471 4.340 0.000 0.000 0.211 292 L C 1.470 178.334 176.870 -0.009 0.000 1.099 292 L CA 1.172 56.009 54.840 -0.005 0.000 0.816 292 L CB -0.329 41.728 42.059 -0.004 0.000 0.952 292 L HN 0.432 nan 8.230 nan 0.000 0.455 293 G N 0.560 109.354 108.800 -0.010 0.000 2.179 293 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 293 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 293 G C 0.266 175.158 174.900 -0.014 0.000 0.990 293 G CA -0.406 44.687 45.100 -0.012 0.000 0.646 293 G HN 0.238 nan 8.290 nan 0.000 0.517 294 I N 2.199 122.762 120.570 -0.013 0.000 2.329 294 I HA 0.202 4.372 4.170 0.000 0.000 0.295 294 I C 0.816 176.925 176.117 -0.013 0.000 1.109 294 I CA -0.083 61.209 61.300 -0.014 0.000 1.297 294 I CB 0.704 38.698 38.000 -0.010 0.000 1.433 294 I HN 0.243 nan 8.210 nan 0.000 0.509 295 E N 7.083 127.275 120.200 -0.014 0.000 2.331 295 E HA 0.333 4.683 4.350 0.000 0.000 0.272 295 E C -0.662 175.930 176.600 -0.014 0.000 1.036 295 E CA -0.511 55.880 56.400 -0.014 0.000 0.864 295 E CB 1.093 30.784 29.700 -0.015 0.000 1.035 295 E HN 0.518 nan 8.360 nan 0.000 0.408 296 L N 2.338 123.552 121.223 -0.014 0.000 2.569 296 L HA 0.253 4.593 4.340 0.000 0.000 0.247 296 L C 0.744 177.607 176.870 -0.012 0.000 1.135 296 L CA -0.844 53.988 54.840 -0.012 0.000 0.812 296 L CB 0.501 42.550 42.059 -0.016 0.000 1.431 296 L HN 0.601 nan 8.230 nan 0.000 0.499 297 D N 0.162 120.556 120.400 -0.010 0.000 2.384 297 D HA 0.095 4.735 4.640 0.000 0.000 0.244 297 D C -1.380 174.913 176.300 -0.011 0.000 1.251 297 D CA -1.139 52.855 54.000 -0.010 0.000 0.961 297 D CB 0.550 41.345 40.800 -0.007 0.000 1.116 297 D HN 0.284 nan 8.370 nan 0.000 0.484 298 P HA -0.106 nan 4.420 nan 0.000 0.221 298 P C 0.679 177.974 177.300 -0.009 0.000 1.145 298 P CA 1.055 64.148 63.100 -0.011 0.000 0.795 298 P CB 0.308 32.002 31.700 -0.010 0.000 0.775 299 R N -1.796 118.700 120.500 -0.006 0.000 2.404 299 R HA 0.322 4.662 4.340 0.000 0.000 0.237 299 R C 1.232 177.531 176.300 -0.000 0.000 0.907 299 R CA 0.855 56.953 56.100 -0.002 0.000 1.063 299 R CB -0.784 29.517 30.300 0.003 0.000 1.134 299 R HN 0.170 nan 8.270 nan 0.000 0.529 300 G N 1.637 110.435 108.800 -0.003 0.000 2.145 300 G HA2 -0.185 3.775 3.960 0.000 0.000 0.145 300 G HA3 -0.185 3.775 3.960 0.000 0.000 0.145 300 G C -0.425 174.476 174.900 0.001 0.000 1.017 300 G CA -0.494 44.602 45.100 -0.007 0.000 0.682 300 G HN 0.258 nan 8.290 nan 0.000 0.504 301 R N -0.259 120.245 120.500 0.007 0.000 2.598 301 R HA 0.684 5.024 4.340 0.000 0.000 0.279 301 R C 0.363 176.671 176.300 0.014 0.000 0.984 301 R CA -0.855 55.256 56.100 0.017 0.000 0.999 301 R CB 1.387 31.697 30.300 0.018 0.000 1.114 301 R HN 0.247 nan 8.270 nan 0.000 0.493 302 I N 3.797 124.383 120.570 0.027 0.000 2.416 302 I HA 0.147 4.317 4.170 0.000 0.000 0.288 302 I C -1.748 174.381 176.117 0.020 0.000 1.051 302 I CA -2.149 59.165 61.300 0.023 0.000 1.375 302 I CB 0.776 38.798 38.000 0.037 0.000 1.407 302 I HN 0.249 nan 8.210 nan 0.000 0.516 303 P HA 0.073 nan 4.420 nan 0.000 0.265 303 P C -0.627 176.665 177.300 -0.014 0.000 1.222 303 P CA 0.113 63.206 63.100 -0.012 0.000 0.767 303 P CB 0.603 32.291 31.700 -0.020 0.000 0.801 304 V N 1.227 121.127 119.914 -0.024 0.000 3.001 304 V HA 0.603 4.723 4.120 0.000 0.000 0.314 304 V C 0.212 176.240 176.094 -0.110 0.000 1.099 304 V CA -1.151 61.127 62.300 -0.036 0.000 0.989 304 V CB 1.849 33.695 31.823 0.039 0.000 1.040 304 V HN 0.541 nan 8.190 nan 0.000 0.434 305 N N 0.477 119.106 118.700 -0.118 0.000 2.593 305 N HA 0.309 5.049 4.740 0.000 0.000 0.304 305 N C 0.892 176.265 175.510 -0.228 0.000 1.296 305 N CA 0.379 53.348 53.050 -0.135 0.000 0.950 305 N CB 0.047 38.485 38.487 -0.082 0.000 1.127 305 N HN 0.580 nan 8.380 nan 0.000 0.587 306 T N -0.066 114.397 114.554 -0.152 0.000 2.652 306 T HA -0.093 4.257 4.350 0.000 0.000 0.267 306 T C 1.141 175.761 174.700 -0.134 0.000 1.039 306 T CA 1.377 63.386 62.100 -0.152 0.000 1.153 306 T CB -0.293 68.550 68.868 -0.041 0.000 0.863 306 T HN 0.467 nan 8.240 nan 0.000 0.428 307 R N 0.413 120.925 120.500 0.020 0.000 2.340 307 R HA 0.173 4.513 4.340 0.000 0.000 0.215 307 R C -0.085 176.473 176.300 0.430 0.000 1.017 307 R CA 0.057 56.288 56.100 0.218 0.000 1.111 307 R CB -0.721 29.718 30.300 0.232 0.000 1.049 307 R HN 0.338 nan 8.270 nan 0.000 0.490 308 F N 0.824 120.875 119.950 0.169 0.000 2.965 308 F HA -0.268 4.259 4.527 0.000 0.000 0.287 308 F C -0.087 175.821 175.800 0.180 0.000 0.790 308 F CA 0.851 58.972 58.000 0.201 0.000 1.279 308 F CB -1.836 37.304 39.000 0.233 0.000 1.409 308 F HN 0.272 nan 8.300 nan 0.000 0.446 309 Q N -0.342 119.488 119.800 0.050 0.000 2.274 309 Q HA 0.665 5.005 4.340 0.000 0.000 0.260 309 Q C 0.578 176.484 176.000 -0.156 0.000 0.974 309 Q CA -0.371 55.263 55.803 -0.281 0.000 0.876 309 Q CB 2.220 30.683 28.738 -0.459 0.000 1.297 309 Q HN 0.270 nan 8.270 nan 0.000 0.446 310 T N -1.605 112.852 114.554 -0.161 0.000 2.753 310 T HA 0.095 4.445 4.350 0.000 0.000 0.309 310 T C 1.004 175.647 174.700 -0.096 0.000 1.043 310 T CA -0.411 61.636 62.100 -0.087 0.000 0.964 310 T CB 0.365 69.195 68.868 -0.064 0.000 1.206 310 T HN 0.775 nan 8.240 nan 0.000 0.528 311 K N -0.199 120.162 120.400 -0.065 0.000 2.439 311 K HA 0.113 4.433 4.320 0.000 0.000 0.197 311 K C 0.392 176.954 176.600 -0.064 0.000 1.041 311 K CA 0.674 56.926 56.287 -0.058 0.000 0.970 311 K CB -0.497 31.979 32.500 -0.040 0.000 0.773 311 K HN 0.584 nan 8.250 nan 0.000 0.479 312 I N 2.629 123.153 120.570 -0.077 0.000 2.306 312 I HA 0.142 4.312 4.170 0.000 0.000 0.288 312 I C -1.930 174.108 176.117 -0.131 0.000 1.036 312 I CA -2.671 58.581 61.300 -0.080 0.000 1.221 312 I CB 1.417 39.382 38.000 -0.058 0.000 1.385 312 I HN -0.196 nan 8.210 nan 0.000 0.472 313 P HA -0.191 nan 4.420 nan 0.000 0.215 313 P C 0.894 178.051 177.300 -0.238 0.000 1.157 313 P CA 1.630 64.627 63.100 -0.171 0.000 0.874 313 P CB -0.105 31.543 31.700 -0.087 0.000 0.790 314 N N -1.236 117.392 118.700 -0.120 0.000 2.571 314 N HA -0.007 4.733 4.740 0.000 0.000 0.189 314 N C 0.155 175.641 175.510 -0.040 0.000 1.154 314 N CA 0.241 53.267 53.050 -0.040 0.000 0.907 314 N CB -0.519 37.976 38.487 0.013 0.000 0.977 314 N HN 0.137 nan 8.380 nan 0.000 0.449 315 I N 0.901 121.351 120.570 -0.199 0.000 2.378 315 I HA 0.309 4.479 4.170 0.000 0.000 0.291 315 I C -0.955 175.028 176.117 -0.224 0.000 0.992 315 I CA -0.967 60.283 61.300 -0.084 0.000 1.154 315 I CB 0.862 38.840 38.000 -0.038 0.000 1.315 315 I HN -0.028 nan 8.210 nan 0.000 0.448 316 Y N 4.095 124.414 120.300 0.032 0.000 2.659 316 Y HA 0.857 5.407 4.550 0.000 0.000 0.333 316 Y C 0.184 176.128 175.900 0.073 0.000 1.064 316 Y CA -1.017 57.126 58.100 0.072 0.000 1.141 316 Y CB 1.784 40.289 38.460 0.074 0.000 1.316 316 Y HN 0.554 nan 8.280 nan 0.000 0.509 317 A N 1.169 124.170 122.820 0.302 0.000 2.589 317 A HA 0.834 5.154 4.320 0.000 0.000 0.296 317 A C -1.465 176.251 177.584 0.220 0.000 1.062 317 A CA -0.571 51.586 52.037 0.200 0.000 0.686 317 A CB 1.287 20.378 19.000 0.152 0.000 1.282 317 A HN 0.818 nan 8.150 nan 0.000 0.404 318 I N -1.390 119.242 120.570 0.105 0.000 3.191 318 I HA 0.923 5.093 4.170 0.000 0.000 0.313 318 I C 0.421 176.560 176.117 0.037 0.000 1.193 318 I CA -0.230 61.084 61.300 0.025 0.000 0.968 318 I CB 1.949 39.861 38.000 -0.147 0.000 1.262 318 I HN 2.259 nan 8.210 nan 0.000 0.456 319 G N 2.643 111.457 108.800 0.024 0.000 2.593 319 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 319 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 319 G C 0.021 174.954 174.900 0.055 0.000 1.312 319 G CA 0.573 45.688 45.100 0.025 0.000 0.896 319 G HN 0.876 nan 8.290 nan 0.000 0.574 320 D N -0.767 119.660 120.400 0.047 0.000 2.172 320 D HA -0.094 4.546 4.640 0.000 0.000 0.196 320 D C 2.452 178.792 176.300 0.068 0.000 0.999 320 D CA 1.511 55.544 54.000 0.055 0.000 0.856 320 D CB -0.286 40.548 40.800 0.058 0.000 0.934 320 D HN 0.513 nan 8.370 nan 0.000 0.453 321 V N -0.030 119.932 119.914 0.079 0.000 3.241 321 V HA -0.067 4.053 4.120 0.000 0.000 0.269 321 V C 0.716 176.856 176.094 0.077 0.000 1.151 321 V CA 0.524 62.873 62.300 0.082 0.000 1.158 321 V CB 0.067 31.945 31.823 0.092 0.000 0.764 321 V HN -0.116 nan 8.190 nan 0.000 0.508 322 V N -0.802 119.165 119.914 0.089 0.000 3.113 322 V HA 0.749 4.869 4.120 0.000 0.000 0.316 322 V C 0.327 176.463 176.094 0.071 0.000 1.125 322 V CA -0.686 61.676 62.300 0.103 0.000 1.026 322 V CB 1.823 33.759 31.823 0.188 0.000 1.080 322 V HN 0.266 nan 8.190 nan 0.000 0.444 323 A N 1.070 123.913 122.820 0.038 0.000 2.540 323 A HA 0.631 4.951 4.320 0.000 0.000 0.239 323 A C 0.686 178.207 177.584 -0.105 0.000 1.061 323 A CA 1.022 53.035 52.037 -0.040 0.000 0.758 323 A CB -0.567 18.386 19.000 -0.078 0.000 0.991 323 A HN 2.166 nan 8.150 nan 0.000 0.502 324 G N 1.777 110.480 108.800 -0.163 0.000 2.315 324 G HA2 0.312 4.272 3.960 0.000 0.000 0.296 324 G HA3 0.312 4.272 3.960 0.000 0.000 0.296 324 G C -3.292 171.562 174.900 -0.076 0.000 1.289 324 G CA -0.394 44.550 45.100 -0.260 0.000 0.996 324 G HN 0.820 nan 8.290 nan 0.000 0.487 325 P HA 0.409 nan 4.420 nan 0.000 0.276 325 P C 0.168 177.472 177.300 0.007 0.000 1.235 325 P CA -0.088 63.025 63.100 0.022 0.000 0.772 325 P CB 0.456 32.183 31.700 0.045 0.000 0.871 326 M N 4.008 123.613 119.600 0.009 0.000 3.237 326 M HA 0.220 4.700 4.480 0.000 0.000 0.266 326 M C -0.338 175.947 176.300 -0.025 0.000 1.456 326 M CA 0.549 55.852 55.300 0.004 0.000 1.593 326 M CB -0.825 31.792 32.600 0.028 0.000 1.129 326 M HN 0.225 nan 8.290 nan 0.000 0.547 327 L N -0.286 120.883 121.223 -0.089 0.000 2.393 327 L HA 0.573 4.913 4.340 0.000 0.000 0.260 327 L C 1.030 177.785 176.870 -0.192 0.000 1.002 327 L CA -0.574 54.163 54.840 -0.172 0.000 0.818 327 L CB 1.926 43.751 42.059 -0.390 0.000 1.369 327 L HN 0.513 nan 8.230 nan 0.000 0.412 328 A N 0.516 123.274 122.820 -0.103 0.000 1.902 328 A HA -0.193 4.128 4.320 0.000 0.000 0.217 328 A C 1.889 179.443 177.584 -0.050 0.000 1.181 328 A CA 1.816 53.833 52.037 -0.034 0.000 0.623 328 A CB -0.836 18.193 19.000 0.048 0.000 0.818 328 A HN 0.931 nan 8.150 nan 0.000 0.443 329 H N -1.495 117.568 119.070 -0.012 0.000 2.521 329 H HA 0.048 4.604 4.556 0.000 0.000 0.286 329 H C 1.614 176.918 175.328 -0.040 0.000 1.034 329 H CA 1.247 57.275 56.048 -0.035 0.000 1.278 329 H CB -0.201 29.535 29.762 -0.043 0.000 1.386 329 H HN 0.357 nan 8.280 nan 0.000 0.567 330 K N 1.589 121.825 120.400 -0.273 0.000 2.044 330 K HA 0.055 4.375 4.320 0.000 0.000 0.204 330 K C 2.314 178.871 176.600 -0.072 0.000 1.049 330 K CA 1.074 57.282 56.287 -0.130 0.000 0.945 330 K CB -0.207 32.226 32.500 -0.112 0.000 0.724 330 K HN 0.306 nan 8.250 nan 0.000 0.440 331 A N 1.734 124.507 122.820 -0.079 0.000 1.877 331 A HA -0.186 4.134 4.320 0.000 0.000 0.216 331 A C 1.977 179.494 177.584 -0.112 0.000 1.186 331 A CA 1.808 53.801 52.037 -0.073 0.000 0.620 331 A CB -0.460 18.509 19.000 -0.052 0.000 0.822 331 A HN 0.502 nan 8.150 nan 0.000 0.443 332 E N -0.163 119.975 120.200 -0.103 0.000 2.047 332 E HA -0.197 4.153 4.350 0.000 0.000 0.191 332 E C 1.623 178.143 176.600 -0.133 0.000 0.987 332 E CA 1.176 57.496 56.400 -0.134 0.000 0.799 332 E CB -0.349 29.281 29.700 -0.116 0.000 0.752 332 E HN 0.554 nan 8.360 nan 0.000 0.449 333 D N 0.992 121.331 120.400 -0.103 0.000 2.116 333 D HA -0.180 4.460 4.640 0.000 0.000 0.193 333 D C 1.800 177.990 176.300 -0.184 0.000 0.998 333 D CA 1.312 55.240 54.000 -0.120 0.000 0.836 333 D CB -0.078 40.657 40.800 -0.108 0.000 0.951 333 D HN 0.231 nan 8.370 nan 0.000 0.449 334 E N -0.330 119.730 120.200 -0.234 0.000 2.047 334 E HA -0.080 4.270 4.350 0.000 0.000 0.191 334 E C 2.281 178.594 176.600 -0.478 0.000 0.987 334 E CA 0.978 57.095 56.400 -0.471 0.000 0.799 334 E CB -0.285 29.113 29.700 -0.503 0.000 0.752 334 E HN 0.323 nan 8.360 nan 0.000 0.449 335 G N 1.098 109.713 108.800 -0.308 0.000 2.442 335 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 335 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 335 G C 1.527 176.304 174.900 -0.204 0.000 1.141 335 G CA 0.703 45.658 45.100 -0.243 0.000 0.763 335 G HN 0.070 nan 8.290 nan 0.000 0.554 336 I N 1.615 122.077 120.570 -0.179 0.000 2.202 336 I HA -0.075 4.095 4.170 0.000 0.000 0.242 336 I C 2.738 178.788 176.117 -0.111 0.000 1.091 336 I CA 0.812 62.036 61.300 -0.126 0.000 1.368 336 I CB -0.220 37.718 38.000 -0.104 0.000 1.058 336 I HN 0.396 nan 8.210 nan 0.000 0.410 337 I N -2.353 118.138 120.570 -0.131 0.000 2.617 337 I HA -0.191 3.979 4.170 0.000 0.000 0.256 337 I C 2.692 178.766 176.117 -0.071 0.000 1.167 337 I CA 0.945 62.205 61.300 -0.067 0.000 1.469 337 I CB -1.189 36.803 38.000 -0.012 0.000 1.098 337 I HN 0.325 nan 8.210 nan 0.000 0.436 338 C N 2.340 121.511 119.300 -0.215 0.000 2.413 338 C HA -0.152 4.308 4.460 0.000 0.000 0.278 338 C C 3.025 177.901 174.990 -0.189 0.000 1.224 338 C CA 1.796 60.697 59.018 -0.195 0.000 1.732 338 C CB -1.090 26.448 27.740 -0.337 0.000 2.050 338 C HN 0.598 nan 8.230 nan 0.000 0.463 339 V N -0.346 119.458 119.914 -0.184 0.000 2.427 339 V HA -0.134 3.986 4.120 0.000 0.000 0.248 339 V C 2.361 178.459 176.094 0.005 0.000 1.051 339 V CA 2.550 64.778 62.300 -0.119 0.000 1.048 339 V CB -1.376 30.416 31.823 -0.052 0.000 0.666 339 V HN 0.715 nan 8.190 nan 0.000 0.456 340 E N 1.013 121.209 120.200 -0.007 0.000 2.333 340 E HA -0.135 4.215 4.350 0.000 0.000 0.200 340 E C 2.061 178.688 176.600 0.046 0.000 1.010 340 E CA 1.278 57.689 56.400 0.020 0.000 0.841 340 E CB -0.458 29.243 29.700 0.001 0.000 0.757 340 E HN 0.779 nan 8.360 nan 0.000 0.508 341 G N 0.100 108.922 108.800 0.037 0.000 2.441 341 G HA2 -0.156 3.805 3.960 0.000 0.000 0.212 341 G HA3 -0.156 3.805 3.960 0.000 0.000 0.212 341 G C 1.453 176.403 174.900 0.084 0.000 1.164 341 G CA 0.219 45.365 45.100 0.076 0.000 0.811 341 G HN 0.125 nan 8.290 nan 0.000 0.535 342 M N 0.968 120.573 119.600 0.009 0.000 2.195 342 M HA -0.010 4.470 4.480 0.000 0.000 0.260 342 M C 2.141 178.587 176.300 0.243 0.000 1.066 342 M CA 1.174 56.496 55.300 0.037 0.000 1.089 342 M CB -0.455 32.037 32.600 -0.181 0.000 1.377 342 M HN 0.326 nan 8.290 nan 0.000 0.411 343 A N 0.254 123.249 122.820 0.292 0.000 3.623 343 A HA 0.609 4.929 4.320 0.000 0.000 0.157 343 A C 1.654 179.298 177.584 0.100 0.000 1.850 343 A CA 0.203 52.364 52.037 0.207 0.000 1.186 343 A CB -1.346 17.672 19.000 0.030 0.000 1.824 343 A HN 0.366 nan 8.150 nan 0.000 0.710 344 G N -0.532 108.292 108.800 0.040 0.000 3.911 344 G HA2 0.179 4.139 3.960 0.000 0.000 0.245 344 G HA3 0.179 4.139 3.960 0.000 0.000 0.245 344 G C 1.266 176.195 174.900 0.049 0.000 0.892 344 G CA 1.990 47.108 45.100 0.031 0.000 0.727 344 G HN 2.524 nan 8.290 nan 0.000 1.411 345 G N -2.299 106.530 108.800 0.048 0.000 2.867 345 G HA2 0.481 4.441 3.960 0.000 0.000 0.182 345 G HA3 0.481 4.441 3.960 0.000 0.000 0.182 345 G C -0.277 174.660 174.900 0.062 0.000 1.029 345 G CA 0.468 45.608 45.100 0.066 0.000 1.093 345 G HN 1.820 nan 8.290 nan 0.000 0.585 346 A N 0.409 123.261 122.820 0.054 0.000 2.260 346 A HA 0.914 5.234 4.320 0.000 0.000 0.314 346 A C 0.433 178.074 177.584 0.094 0.000 1.257 346 A CA -0.140 51.933 52.037 0.059 0.000 0.871 346 A CB 1.300 20.321 19.000 0.035 0.000 1.166 346 A HN 1.967 nan 8.150 nan 0.000 0.522 347 V N 1.553 121.544 119.914 0.129 0.000 2.349 347 V HA 0.643 4.763 4.120 0.000 0.000 0.284 347 V C -0.567 175.666 176.094 0.231 0.000 1.014 347 V CA -0.356 62.053 62.300 0.181 0.000 0.826 347 V CB 0.816 32.773 31.823 0.224 0.000 1.009 347 V HN 0.969 nan 8.190 nan 0.000 0.431 348 H N 5.249 124.361 119.070 0.070 0.000 2.966 348 H HA 0.705 5.261 4.556 0.000 0.000 0.347 348 H C -2.033 173.304 175.328 0.014 0.000 1.048 348 H CA -0.594 55.478 56.048 0.039 0.000 1.295 348 H CB 2.558 32.329 29.762 0.014 0.000 1.744 348 H HN 0.903 nan 8.280 nan 0.000 0.513 349 I N 4.470 124.856 120.570 -0.308 0.000 2.619 349 I HA 0.250 4.420 4.170 0.000 0.000 0.292 349 I C -1.525 174.298 176.117 -0.490 0.000 1.100 349 I CA -0.568 60.494 61.300 -0.398 0.000 1.043 349 I CB 2.121 39.915 38.000 -0.342 0.000 1.239 349 I HN 0.525 nan 8.210 nan 0.000 0.420 350 D N 5.814 125.951 120.400 -0.439 0.000 2.427 350 D HA 0.193 4.833 4.640 0.000 0.000 0.226 350 D C -0.185 176.007 176.300 -0.180 0.000 1.076 350 D CA -0.021 53.823 54.000 -0.261 0.000 0.849 350 D CB 0.937 41.617 40.800 -0.200 0.000 1.052 350 D HN 0.543 nan 8.370 nan 0.000 0.515 351 Y N 2.038 122.323 120.300 -0.025 0.000 2.546 351 Y HA 0.050 4.600 4.550 0.000 0.000 0.287 351 Y C 2.159 178.070 175.900 0.020 0.000 1.158 351 Y CA 0.310 58.414 58.100 0.006 0.000 1.307 351 Y CB 0.093 38.564 38.460 0.018 0.000 1.036 351 Y HN 0.456 nan 8.280 nan 0.000 0.532 352 N N -1.216 117.564 118.700 0.134 0.000 2.422 352 N HA -0.070 4.670 4.740 0.000 0.000 0.181 352 N C 0.546 176.092 175.510 0.061 0.000 1.080 352 N CA 0.429 53.540 53.050 0.101 0.000 0.893 352 N CB 0.063 38.601 38.487 0.084 0.000 0.973 352 N HN 0.230 nan 8.380 nan 0.000 0.456 353 C N 0.778 120.091 119.300 0.022 0.000 2.855 353 C HA 0.266 4.727 4.460 0.000 0.000 0.279 353 C C 0.819 175.802 174.990 -0.011 0.000 1.270 353 C CA -0.577 58.438 59.018 -0.004 0.000 1.702 353 C CB -0.936 26.782 27.740 -0.037 0.000 1.949 353 C HN 0.168 nan 8.230 nan 0.000 0.618 354 V N 3.296 123.223 119.914 0.022 0.000 2.408 354 V HA 0.409 4.529 4.120 0.000 0.000 0.267 354 V C -2.489 173.632 176.094 0.045 0.000 1.047 354 V CA -1.657 60.677 62.300 0.056 0.000 0.937 354 V CB 0.731 32.617 31.823 0.104 0.000 0.999 354 V HN 0.145 nan 8.190 nan 0.000 0.472 355 P HA 0.252 nan 4.420 nan 0.000 0.269 355 P C -0.650 176.521 177.300 -0.215 0.000 1.217 355 P CA 0.147 63.133 63.100 -0.190 0.000 0.783 355 P CB 0.537 32.060 31.700 -0.296 0.000 0.898 356 S N -0.026 115.294 115.700 -0.634 0.000 2.526 356 S HA 0.634 5.104 4.470 0.000 0.000 0.293 356 S C -0.978 173.073 174.600 -0.913 0.000 1.092 356 S CA -0.521 57.163 58.200 -0.860 0.000 0.980 356 S CB 1.089 63.245 63.200 -1.740 0.000 1.048 356 S HN 0.136 nan 8.310 nan 0.000 0.483 357 V N 4.106 123.624 119.914 -0.659 0.000 2.760 357 V HA 0.555 4.675 4.120 0.000 0.000 0.309 357 V C -1.015 174.678 176.094 -0.669 0.000 1.077 357 V CA -0.769 61.098 62.300 -0.722 0.000 0.910 357 V CB 2.004 33.323 31.823 -0.839 0.000 1.008 357 V HN 0.809 nan 8.190 nan 0.000 0.424 358 I N 4.436 124.675 120.570 -0.552 0.000 2.389 358 I HA 0.448 4.618 4.170 0.000 0.000 0.288 358 I C -0.801 175.093 176.117 -0.372 0.000 0.999 358 I CA -0.406 60.690 61.300 -0.340 0.000 1.129 358 I CB 1.548 39.500 38.000 -0.080 0.000 1.288 358 I HN 0.726 nan 8.210 nan 0.000 0.444 359 Y N 5.735 126.028 120.300 -0.011 0.000 2.627 359 Y HA 0.105 4.655 4.550 0.000 0.000 0.339 359 Y C 1.664 177.559 175.900 -0.008 0.000 1.137 359 Y CA -0.215 57.866 58.100 -0.032 0.000 1.361 359 Y CB -0.537 37.901 38.460 -0.038 0.000 1.180 359 Y HN 0.592 nan 8.280 nan 0.000 0.512 360 T N -2.809 111.819 114.554 0.123 0.000 2.729 360 T HA 0.087 4.437 4.350 0.000 0.000 0.298 360 T C -0.314 174.440 174.700 0.089 0.000 1.013 360 T CA -0.508 61.687 62.100 0.158 0.000 0.957 360 T CB 1.042 70.089 68.868 0.298 0.000 1.130 360 T HN 0.304 nan 8.240 nan 0.000 0.526 361 H N 1.559 120.618 119.070 -0.018 0.000 2.727 361 H HA 0.397 4.953 4.556 0.000 0.000 0.330 361 H C -2.667 172.669 175.328 0.012 0.000 0.986 361 H CA -2.059 53.927 56.048 -0.103 0.000 1.251 361 H CB 1.700 31.267 29.762 -0.325 0.000 1.493 361 H HN 0.486 nan 8.280 nan 0.000 0.515 362 P HA 0.104 nan 4.420 nan 0.000 0.274 362 P C -0.243 176.939 177.300 -0.197 0.000 1.237 362 P CA -0.310 62.563 63.100 -0.377 0.000 0.793 362 P CB 1.709 33.255 31.700 -0.256 0.000 0.977 363 E N -0.269 119.764 120.200 -0.277 0.000 2.390 363 E HA 0.298 4.648 4.350 0.000 0.000 0.261 363 E C -0.616 175.832 176.600 -0.253 0.000 1.076 363 E CA -0.500 55.767 56.400 -0.222 0.000 0.905 363 E CB 0.682 30.264 29.700 -0.196 0.000 0.984 363 E HN 0.135 nan 8.360 nan 0.000 0.427 364 V N 1.783 121.509 119.914 -0.314 0.000 2.540 364 V HA 0.740 4.860 4.120 0.000 0.000 0.302 364 V C -0.392 175.599 176.094 -0.171 0.000 1.035 364 V CA -0.473 61.674 62.300 -0.256 0.000 0.873 364 V CB 1.408 32.969 31.823 -0.437 0.000 0.992 364 V HN 0.788 nan 8.190 nan 0.000 0.428 365 A N 4.201 127.005 122.820 -0.028 0.000 2.594 365 A HA 1.070 5.390 4.320 0.000 0.000 0.291 365 A C -1.782 175.865 177.584 0.106 0.000 1.105 365 A CA -0.577 51.366 52.037 -0.157 0.000 0.694 365 A CB 2.009 20.873 19.000 -0.227 0.000 1.291 365 A HN 1.735 nan 8.150 nan 0.000 0.410 366 W N -1.218 119.983 121.300 -0.165 0.000 3.079 366 W HA 0.622 5.282 4.660 0.000 0.000 0.329 366 W C -2.166 174.211 176.519 -0.237 0.000 1.181 366 W CA -0.583 56.592 57.345 -0.283 0.000 1.160 366 W CB 0.400 29.622 29.460 -0.396 0.000 1.423 366 W HN 1.287 nan 8.180 nan 0.000 0.566 367 V N 2.253 122.148 119.914 -0.033 0.000 3.216 367 V HA 0.879 4.999 4.120 0.000 0.000 0.302 367 V C 0.363 176.483 176.094 0.043 0.000 1.286 367 V CA 0.385 62.685 62.300 -0.000 0.000 1.048 367 V CB 1.291 33.085 31.823 -0.049 0.000 1.081 367 V HN 2.534 nan 8.190 nan 0.000 0.442 368 G N 3.909 112.760 108.800 0.084 0.000 2.553 368 G HA2 -0.164 3.796 3.960 0.000 0.000 0.242 368 G HA3 -0.164 3.796 3.960 0.000 0.000 0.242 368 G C -0.483 174.492 174.900 0.125 0.000 1.277 368 G CA 0.344 45.495 45.100 0.085 0.000 0.910 368 G HN 1.020 nan 8.290 nan 0.000 0.576 369 K N 0.238 120.699 120.400 0.102 0.000 2.106 369 K HA 0.660 4.980 4.320 0.000 0.000 0.246 369 K C 0.561 177.240 176.600 0.132 0.000 0.987 369 K CA 0.054 56.395 56.287 0.091 0.000 0.904 369 K CB 1.505 34.028 32.500 0.038 0.000 1.071 369 K HN 0.894 nan 8.250 nan 0.000 0.453 370 S N -0.528 115.182 115.700 0.017 0.000 2.681 370 S HA 0.206 4.676 4.470 0.000 0.000 0.299 370 S C 0.821 175.297 174.600 -0.205 0.000 1.113 370 S CA -0.823 57.293 58.200 -0.139 0.000 1.013 370 S CB 1.558 64.609 63.200 -0.247 0.000 1.076 370 S HN 0.638 nan 8.310 nan 0.000 0.534 371 E N 0.684 120.705 120.200 -0.299 0.000 2.097 371 E HA -0.224 4.126 4.350 0.000 0.000 0.196 371 E C 1.560 178.105 176.600 -0.091 0.000 1.000 371 E CA 1.802 58.057 56.400 -0.242 0.000 0.804 371 E CB -0.193 29.410 29.700 -0.163 0.000 0.740 371 E HN 0.696 nan 8.360 nan 0.000 0.454 372 E N 0.763 120.898 120.200 -0.109 0.000 2.085 372 E HA -0.198 4.152 4.350 0.000 0.000 0.194 372 E C 2.030 178.614 176.600 -0.026 0.000 0.994 372 E CA 1.155 57.520 56.400 -0.060 0.000 0.801 372 E CB -0.159 29.485 29.700 -0.093 0.000 0.743 372 E HN 0.269 nan 8.360 nan 0.000 0.453 373 Q N -0.113 119.665 119.800 -0.038 0.000 2.046 373 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 373 Q C 2.285 178.298 176.000 0.021 0.000 0.975 373 Q CA 1.043 56.844 55.803 -0.004 0.000 0.836 373 Q CB -0.180 28.558 28.738 0.001 0.000 0.896 373 Q HN 0.258 nan 8.270 nan 0.000 0.428 374 L N 0.632 121.862 121.223 0.011 0.000 2.081 374 L HA -0.278 4.062 4.340 0.000 0.000 0.212 374 L C 2.379 179.343 176.870 0.156 0.000 1.080 374 L CA 1.370 56.260 54.840 0.082 0.000 0.754 374 L CB -0.454 41.633 42.059 0.045 0.000 0.893 374 L HN 0.194 nan 8.230 nan 0.000 0.433 375 K N 0.193 120.682 120.400 0.147 0.000 1.984 375 K HA -0.160 4.160 4.320 0.000 0.000 0.209 375 K C 2.010 178.648 176.600 0.064 0.000 1.046 375 K CA 1.463 57.823 56.287 0.121 0.000 0.934 375 K CB -0.057 32.500 32.500 0.094 0.000 0.717 375 K HN 0.314 nan 8.250 nan 0.000 0.438 376 E N 0.594 120.820 120.200 0.045 0.000 2.171 376 E HA -0.230 4.120 4.350 0.000 0.000 0.197 376 E C 1.681 178.302 176.600 0.035 0.000 0.997 376 E CA 1.268 57.687 56.400 0.031 0.000 0.810 376 E CB 0.008 29.722 29.700 0.023 0.000 0.738 376 E HN 0.328 nan 8.360 nan 0.000 0.467 377 E N -0.706 119.521 120.200 0.045 0.000 2.358 377 E HA -0.008 4.342 4.350 0.000 0.000 0.195 377 E C 0.874 177.502 176.600 0.046 0.000 1.010 377 E CA 0.380 56.807 56.400 0.045 0.000 0.856 377 E CB 0.290 30.021 29.700 0.051 0.000 0.795 377 E HN 0.367 nan 8.360 nan 0.000 0.504 378 G N 1.272 110.102 108.800 0.050 0.000 2.149 378 G HA2 -0.268 3.692 3.960 0.000 0.000 0.235 378 G HA3 -0.268 3.692 3.960 0.000 0.000 0.235 378 G C 0.051 174.980 174.900 0.047 0.000 1.018 378 G CA -0.101 45.022 45.100 0.038 0.000 0.728 378 G HN 0.194 nan 8.290 nan 0.000 0.508 379 I N 0.712 121.334 120.570 0.087 0.000 2.304 379 I HA 0.288 4.459 4.170 0.000 0.000 0.291 379 I C 0.478 176.664 176.117 0.115 0.000 1.018 379 I CA -0.860 60.507 61.300 0.112 0.000 1.260 379 I CB 1.374 39.464 38.000 0.148 0.000 1.390 379 I HN 0.069 nan 8.210 nan 0.000 0.475 380 E N 7.969 128.186 120.200 0.028 0.000 2.265 380 E HA 0.142 4.492 4.350 0.000 0.000 0.272 380 E C -1.276 175.317 176.600 -0.012 0.000 1.067 380 E CA 0.258 56.612 56.400 -0.077 0.000 0.900 380 E CB 0.213 29.882 29.700 -0.052 0.000 1.017 380 E HN 0.364 nan 8.360 nan 0.000 0.431 381 Y N 1.488 121.788 120.300 -0.000 0.000 2.805 381 Y HA 0.689 5.239 4.550 0.000 0.000 0.323 381 Y C -0.709 175.189 175.900 -0.004 0.000 1.279 381 Y CA -1.409 56.691 58.100 0.002 0.000 1.103 381 Y CB 0.822 39.285 38.460 0.005 0.000 1.324 381 Y HN 0.332 nan 8.280 nan 0.000 0.498 382 K N 0.442 121.060 120.400 0.363 0.000 2.433 382 K HA 0.815 5.135 4.320 0.000 0.000 0.252 382 K C -1.937 174.820 176.600 0.262 0.000 1.015 382 K CA -1.165 55.261 56.287 0.231 0.000 0.860 382 K CB 2.710 35.266 32.500 0.094 0.000 1.359 382 K HN 0.845 nan 8.250 nan 0.000 0.452 383 V N -0.270 119.738 119.914 0.157 0.000 2.623 383 V HA 0.763 4.883 4.120 0.000 0.000 0.304 383 V C -0.934 175.192 176.094 0.054 0.000 1.054 383 V CA -0.056 62.303 62.300 0.097 0.000 0.882 383 V CB 1.526 33.411 31.823 0.103 0.000 1.002 383 V HN 0.962 nan 8.190 nan 0.000 0.424 384 G N 5.043 113.859 108.800 0.027 0.000 2.416 384 G HA2 0.707 4.667 3.960 0.000 0.000 0.329 384 G HA3 0.707 4.667 3.960 0.000 0.000 0.329 384 G C -1.133 173.776 174.900 0.014 0.000 1.173 384 G CA -0.763 44.353 45.100 0.028 0.000 0.929 384 G HN 0.811 nan 8.290 nan 0.000 0.475 385 K N 0.222 120.643 120.400 0.034 0.000 2.443 385 K HA 0.622 4.942 4.320 0.000 0.000 0.251 385 K C -2.039 174.570 176.600 0.016 0.000 0.972 385 K CA -0.802 55.482 56.287 -0.005 0.000 0.833 385 K CB 3.016 35.492 32.500 -0.040 0.000 1.317 385 K HN 0.401 nan 8.250 nan 0.000 0.441 386 F N 3.061 122.846 119.950 -0.275 0.000 2.651 386 F HA 0.282 4.809 4.527 0.000 0.000 0.329 386 F C -2.714 172.776 175.800 -0.517 0.000 1.186 386 F CA -1.618 56.143 58.000 -0.398 0.000 1.046 386 F CB 1.829 40.653 39.000 -0.293 0.000 1.296 386 F HN 0.267 nan 8.300 nan 0.000 0.497 387 P HA 0.228 nan 4.420 nan 0.000 0.288 387 P C 0.474 177.454 177.300 -0.534 0.000 1.267 387 P CA -0.138 62.562 63.100 -0.666 0.000 0.815 387 P CB 0.987 32.257 31.700 -0.717 0.000 0.989 388 F N 1.817 121.704 119.950 -0.106 0.000 2.202 388 F HA -0.163 4.364 4.527 0.000 0.000 0.301 388 F C 2.592 178.378 175.800 -0.024 0.000 1.082 388 F CA 1.977 59.978 58.000 0.002 0.000 1.313 388 F CB -1.335 37.678 39.000 0.021 0.000 1.024 388 F HN 0.355 nan 8.300 nan 0.000 0.495 389 A N -0.229 122.622 122.820 0.052 0.000 2.076 389 A HA -0.031 4.289 4.320 0.000 0.000 0.220 389 A C 2.155 179.746 177.584 0.011 0.000 1.160 389 A CA 1.573 53.632 52.037 0.035 0.000 0.653 389 A CB -1.006 17.997 19.000 0.004 0.000 0.801 389 A HN 0.263 nan 8.150 nan 0.000 0.455 390 A N -0.699 122.051 122.820 -0.115 0.000 2.379 390 A HA 0.193 4.513 4.320 0.000 0.000 0.236 390 A C 0.645 178.341 177.584 0.187 0.000 1.272 390 A CA -0.283 51.738 52.037 -0.026 0.000 0.886 390 A CB -0.378 18.507 19.000 -0.192 0.000 0.962 390 A HN 0.526 nan 8.150 nan 0.000 0.504 391 N N -0.005 118.834 118.700 0.232 0.000 2.438 391 N HA 0.161 4.901 4.740 0.000 0.000 0.282 391 N C 0.558 176.180 175.510 0.187 0.000 1.037 391 N CA -0.011 53.214 53.050 0.291 0.000 0.942 391 N CB 1.210 39.907 38.487 0.351 0.000 1.136 391 N HN 0.090 nan 8.380 nan 0.000 0.481 392 S N 3.136 118.913 115.700 0.129 0.000 2.353 392 S HA -0.193 4.277 4.470 0.000 0.000 0.222 392 S C 1.744 176.371 174.600 0.044 0.000 1.035 392 S CA 1.272 59.511 58.200 0.066 0.000 1.025 392 S CB -0.183 62.998 63.200 -0.031 0.000 0.902 392 S HN 0.691 nan 8.310 nan 0.000 0.440 393 R N 1.771 122.281 120.500 0.017 0.000 2.092 393 R HA 0.060 4.400 4.340 0.000 0.000 0.231 393 R C 2.124 178.472 176.300 0.080 0.000 1.119 393 R CA 1.548 57.668 56.100 0.033 0.000 0.970 393 R CB -0.812 29.498 30.300 0.018 0.000 0.864 393 R HN 0.307 nan 8.270 nan 0.000 0.440 394 A N 0.757 123.656 122.820 0.132 0.000 1.858 394 A HA -0.164 4.157 4.320 0.000 0.000 0.216 394 A C 2.066 179.721 177.584 0.119 0.000 1.190 394 A CA 1.820 53.939 52.037 0.137 0.000 0.617 394 A CB -0.613 18.529 19.000 0.237 0.000 0.827 394 A HN 0.295 nan 8.150 nan 0.000 0.443 395 K N -0.366 120.108 120.400 0.124 0.000 2.044 395 K HA -0.118 4.202 4.320 0.000 0.000 0.210 395 K C 2.052 178.704 176.600 0.086 0.000 1.049 395 K CA 2.399 58.748 56.287 0.104 0.000 0.927 395 K CB -1.128 31.433 32.500 0.102 0.000 0.713 395 K HN 0.436 nan 8.250 nan 0.000 0.443 396 T N 1.255 115.856 114.554 0.079 0.000 2.746 396 T HA -0.086 4.264 4.350 0.000 0.000 0.267 396 T C 1.067 175.806 174.700 0.065 0.000 1.039 396 T CA 1.609 63.748 62.100 0.066 0.000 1.142 396 T CB -0.326 68.577 68.868 0.057 0.000 0.866 396 T HN 0.288 nan 8.240 nan 0.000 0.444 397 N N 1.270 120.014 118.700 0.072 0.000 2.521 397 N HA 0.273 5.013 4.740 0.000 0.000 0.188 397 N C 0.914 176.481 175.510 0.095 0.000 1.146 397 N CA 0.639 53.737 53.050 0.081 0.000 0.893 397 N CB -0.252 38.288 38.487 0.089 0.000 0.975 397 N HN 0.435 nan 8.380 nan 0.000 0.451 398 A N 0.658 123.532 122.820 0.091 0.000 2.791 398 A HA -0.206 4.114 4.320 0.000 0.000 0.292 398 A C -0.198 177.456 177.584 0.116 0.000 1.487 398 A CA 0.936 53.031 52.037 0.097 0.000 0.760 398 A CB -1.960 17.094 19.000 0.090 0.000 1.031 398 A HN 0.295 nan 8.150 nan 0.000 0.503 399 D N 0.751 121.219 120.400 0.114 0.000 2.404 399 D HA 0.464 5.104 4.640 0.000 0.000 0.267 399 D C 0.079 176.424 176.300 0.075 0.000 1.194 399 D CA 0.654 54.726 54.000 0.120 0.000 0.910 399 D CB 0.322 41.201 40.800 0.132 0.000 1.090 399 D HN 0.540 nan 8.370 nan 0.000 0.511 400 T N 0.221 114.830 114.554 0.092 0.000 3.250 400 T HA 0.598 4.948 4.350 0.000 0.000 0.391 400 T C -0.547 174.215 174.700 0.102 0.000 1.502 400 T CA -0.921 61.245 62.100 0.112 0.000 1.320 400 T CB 0.562 69.502 68.868 0.120 0.000 1.102 400 T HN -0.002 nan 8.240 nan 0.000 0.610 401 D N 0.865 121.304 120.400 0.065 0.000 2.575 401 D HA 0.733 5.373 4.640 0.000 0.000 0.236 401 D C 0.846 177.233 176.300 0.145 0.000 1.075 401 D CA 0.109 54.155 54.000 0.075 0.000 0.860 401 D CB 1.601 42.419 40.800 0.031 0.000 1.475 401 D HN 0.773 nan 8.370 nan 0.000 0.474 402 G N 0.677 109.573 108.800 0.159 0.000 2.642 402 G HA2 0.168 4.128 3.960 0.000 0.000 0.231 402 G HA3 0.168 4.128 3.960 0.000 0.000 0.231 402 G C -0.537 174.561 174.900 0.330 0.000 1.338 402 G CA 0.043 45.269 45.100 0.211 0.000 0.883 402 G HN 0.907 nan 8.290 nan 0.000 0.570 403 M N -3.002 116.793 119.600 0.325 0.000 3.069 403 M HA 0.661 5.141 4.480 0.000 0.000 0.274 403 M C -1.358 174.980 176.300 0.063 0.000 1.146 403 M CA -0.913 54.395 55.300 0.014 0.000 0.807 403 M CB 1.154 33.692 32.600 -0.103 0.000 1.621 403 M HN 1.183 nan 8.290 nan 0.000 0.521 404 V N 1.978 121.824 119.914 -0.113 0.000 2.539 404 V HA 0.598 4.718 4.120 0.000 0.000 0.292 404 V C -0.226 175.875 176.094 0.012 0.000 1.045 404 V CA -0.475 61.839 62.300 0.023 0.000 0.945 404 V CB 1.655 33.468 31.823 -0.017 0.000 0.993 404 V HN 0.740 nan 8.190 nan 0.000 0.464 405 K N 4.590 125.028 120.400 0.063 0.000 2.545 405 K HA 0.473 4.793 4.320 0.000 0.000 0.252 405 K C -1.696 174.938 176.600 0.056 0.000 0.948 405 K CA -0.619 55.688 56.287 0.034 0.000 0.827 405 K CB 1.390 33.902 32.500 0.019 0.000 1.128 405 K HN 0.409 nan 8.250 nan 0.000 0.429 406 I N 5.062 125.625 120.570 -0.012 0.000 2.437 406 I HA 0.405 4.575 4.170 0.000 0.000 0.298 406 I C -0.205 175.901 176.117 -0.018 0.000 0.984 406 I CA -1.155 60.128 61.300 -0.029 0.000 1.214 406 I CB 1.421 39.347 38.000 -0.123 0.000 1.365 406 I HN 0.529 nan 8.210 nan 0.000 0.469 407 L N 4.908 126.117 121.223 -0.023 0.000 2.349 407 L HA 0.733 5.073 4.340 0.000 0.000 0.278 407 L C 0.302 177.158 176.870 -0.023 0.000 0.996 407 L CA -0.384 54.413 54.840 -0.072 0.000 0.825 407 L CB 1.851 43.758 42.059 -0.253 0.000 1.243 407 L HN 0.672 nan 8.230 nan 0.000 0.412 408 G N 0.921 109.746 108.800 0.041 0.000 2.448 408 G HA2 0.481 4.441 3.960 0.000 0.000 0.324 408 G HA3 0.481 4.441 3.960 0.000 0.000 0.324 408 G C -0.988 173.983 174.900 0.118 0.000 1.203 408 G CA -0.519 44.617 45.100 0.061 0.000 0.954 408 G HN 0.476 nan 8.290 nan 0.000 0.480 409 Q N 0.751 120.611 119.800 0.101 0.000 2.308 409 Q HA -0.042 4.298 4.340 0.000 0.000 0.313 409 Q C 1.387 177.440 176.000 0.088 0.000 1.075 409 Q CA 0.627 56.496 55.803 0.110 0.000 0.995 409 Q CB 0.830 29.616 28.738 0.079 0.000 1.107 409 Q HN 0.643 nan 8.270 nan 0.000 0.380 410 K N 2.079 122.528 120.400 0.081 0.000 2.442 410 K HA -0.085 4.235 4.320 0.000 0.000 0.198 410 K C 0.694 177.311 176.600 0.028 0.000 1.042 410 K CA 1.284 57.599 56.287 0.046 0.000 0.958 410 K CB 0.207 32.713 32.500 0.009 0.000 0.766 410 K HN 0.759 nan 8.250 nan 0.000 0.474 411 S N -2.082 113.637 115.700 0.031 0.000 2.619 411 S HA -0.040 4.430 4.470 0.000 0.000 0.238 411 S C 1.641 176.258 174.600 0.029 0.000 1.068 411 S CA 0.233 58.447 58.200 0.023 0.000 0.926 411 S CB 0.374 63.585 63.200 0.017 0.000 0.864 411 S HN 0.310 nan 8.310 nan 0.000 0.493 412 T N -1.506 113.070 114.554 0.036 0.000 3.044 412 T HA 0.196 4.546 4.350 0.000 0.000 0.250 412 T C 0.564 175.288 174.700 0.040 0.000 1.081 412 T CA 0.834 62.956 62.100 0.037 0.000 1.040 412 T CB -0.396 68.496 68.868 0.039 0.000 0.962 412 T HN 0.255 nan 8.240 nan 0.000 0.506 413 D N 0.617 121.043 120.400 0.044 0.000 3.076 413 D HA -0.189 4.451 4.640 0.000 0.000 0.218 413 D C 0.135 176.461 176.300 0.042 0.000 1.156 413 D CA 0.633 54.658 54.000 0.043 0.000 0.921 413 D CB -1.471 39.351 40.800 0.038 0.000 1.113 413 D HN 0.696 nan 8.370 nan 0.000 0.418 414 R N -0.125 120.404 120.500 0.048 0.000 2.442 414 R HA 0.385 4.725 4.340 0.000 0.000 0.291 414 R C -0.155 176.173 176.300 0.047 0.000 1.069 414 R CA -0.423 55.707 56.100 0.050 0.000 1.022 414 R CB 0.727 31.060 30.300 0.054 0.000 0.976 414 R HN -0.020 nan 8.270 nan 0.000 0.443 415 V N 7.406 127.347 119.914 0.045 0.000 2.521 415 V HA -0.007 4.113 4.120 0.000 0.000 0.286 415 V C 1.154 177.274 176.094 0.043 0.000 1.034 415 V CA 0.253 62.575 62.300 0.037 0.000 1.045 415 V CB 0.910 32.758 31.823 0.043 0.000 0.974 415 V HN 0.817 nan 8.190 nan 0.000 0.480 416 L N 3.765 125.005 121.223 0.028 0.000 2.609 416 L HA 0.555 4.895 4.340 0.000 0.000 0.230 416 L C 0.971 177.860 176.870 0.031 0.000 1.087 416 L CA 0.591 55.447 54.840 0.026 0.000 0.874 416 L CB 0.287 42.349 42.059 0.005 0.000 1.114 416 L HN 0.830 nan 8.230 nan 0.000 0.488 417 G N -0.048 108.774 108.800 0.035 0.000 2.596 417 G HA2 0.611 4.571 3.960 0.000 0.000 0.296 417 G HA3 0.611 4.571 3.960 0.000 0.000 0.296 417 G C -2.063 172.869 174.900 0.053 0.000 1.513 417 G CA 0.014 45.143 45.100 0.048 0.000 0.851 417 G HN -0.012 nan 8.290 nan 0.000 0.548 418 A N 1.628 124.423 122.820 -0.042 0.000 2.356 418 A HA 0.895 5.215 4.320 0.000 0.000 0.310 418 A C -0.899 176.603 177.584 -0.137 0.000 1.075 418 A CA -0.712 51.349 52.037 0.039 0.000 0.746 418 A CB 1.221 20.334 19.000 0.188 0.000 1.221 418 A HN 0.771 nan 8.150 nan 0.000 0.443 419 H N 3.287 122.437 119.070 0.134 0.000 2.744 419 H HA 0.409 4.965 4.556 0.000 0.000 0.339 419 H C -0.966 174.448 175.328 0.143 0.000 1.004 419 H CA -0.478 55.662 56.048 0.154 0.000 1.257 419 H CB 1.610 31.396 29.762 0.041 0.000 1.552 419 H HN 0.529 nan 8.280 nan 0.000 0.522 420 I N 3.357 124.076 120.570 0.248 0.000 2.493 420 I HA 0.373 4.543 4.170 0.000 0.000 0.298 420 I C -0.093 176.131 176.117 0.178 0.000 0.998 420 I CA -0.795 60.649 61.300 0.241 0.000 1.137 420 I CB 2.452 40.592 38.000 0.233 0.000 1.310 420 I HN 0.442 nan 8.210 nan 0.000 0.445 421 L N 4.452 125.802 121.223 0.213 0.000 2.491 421 L HA 0.752 5.092 4.340 0.000 0.000 0.267 421 L C -0.406 176.519 176.870 0.093 0.000 0.971 421 L CA 0.300 55.190 54.840 0.082 0.000 0.857 421 L CB 1.355 43.455 42.059 0.069 0.000 1.226 421 L HN 0.995 nan 8.230 nan 0.000 0.408 422 G N 4.692 113.406 108.800 -0.143 0.000 2.351 422 G HA2 0.137 4.097 3.960 0.000 0.000 0.279 422 G HA3 0.137 4.097 3.960 0.000 0.000 0.279 422 G C -3.399 171.161 174.900 -0.567 0.000 1.297 422 G CA -0.634 44.199 45.100 -0.445 0.000 0.886 422 G HN 0.312 nan 8.290 nan 0.000 0.493 423 P HA 0.364 nan 4.420 nan 0.000 0.271 423 P C 0.926 178.022 177.300 -0.341 0.000 1.216 423 P CA 1.617 64.420 63.100 -0.495 0.000 0.776 423 P CB 0.908 32.386 31.700 -0.370 0.000 0.881 424 G N 2.552 111.235 108.800 -0.196 0.000 2.283 424 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 424 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 424 G C 1.039 175.885 174.900 -0.090 0.000 1.029 424 G CA 0.353 45.393 45.100 -0.101 0.000 0.840 424 G HN 0.725 nan 8.290 nan 0.000 0.505 425 A N -0.371 122.374 122.820 -0.124 0.000 2.014 425 A HA 0.349 4.669 4.320 0.000 0.000 0.218 425 A C 2.747 180.270 177.584 -0.101 0.000 1.163 425 A CA 1.859 53.845 52.037 -0.084 0.000 0.652 425 A CB -0.708 18.236 19.000 -0.093 0.000 0.808 425 A HN 1.576 nan 8.150 nan 0.000 0.449 426 G N 0.011 108.750 108.800 -0.100 0.000 2.529 426 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 426 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 426 G C 1.402 176.263 174.900 -0.065 0.000 1.177 426 G CA 1.136 46.195 45.100 -0.067 0.000 0.773 426 G HN 0.524 nan 8.290 nan 0.000 0.573 427 E N -0.276 119.895 120.200 -0.048 0.000 2.112 427 E HA 0.033 4.383 4.350 0.000 0.000 0.190 427 E C 2.409 178.944 176.600 -0.108 0.000 0.979 427 E CA 0.256 56.616 56.400 -0.066 0.000 0.814 427 E CB -0.326 29.348 29.700 -0.044 0.000 0.762 427 E HN 0.485 nan 8.360 nan 0.000 0.460 428 M N 0.742 120.280 119.600 -0.104 0.000 2.108 428 M HA -0.152 4.328 4.480 0.000 0.000 0.261 428 M C 2.307 178.452 176.300 -0.259 0.000 1.066 428 M CA 1.079 56.280 55.300 -0.164 0.000 1.107 428 M CB -0.063 32.496 32.600 -0.068 0.000 1.356 428 M HN -0.038 nan 8.290 nan 0.000 0.406 429 V N 0.957 120.763 119.914 -0.181 0.000 2.688 429 V HA -0.303 3.817 4.120 0.000 0.000 0.256 429 V C 1.424 177.397 176.094 -0.202 0.000 1.084 429 V CA 2.234 64.425 62.300 -0.182 0.000 1.103 429 V CB -0.855 30.861 31.823 -0.178 0.000 0.688 429 V HN 0.612 nan 8.190 nan 0.000 0.480 430 N N -0.296 118.286 118.700 -0.196 0.000 2.120 430 N HA -0.230 4.510 4.740 0.000 0.000 0.188 430 N C 1.865 177.274 175.510 -0.169 0.000 1.024 430 N CA 1.423 54.370 53.050 -0.171 0.000 0.852 430 N CB -0.167 38.231 38.487 -0.148 0.000 1.003 430 N HN 0.635 nan 8.380 nan 0.000 0.424 431 E N 1.131 121.188 120.200 -0.239 0.000 2.038 431 E HA -0.245 4.105 4.350 0.000 0.000 0.195 431 E C 2.033 178.510 176.600 -0.204 0.000 1.000 431 E CA 1.248 57.492 56.400 -0.260 0.000 0.803 431 E CB -0.085 29.367 29.700 -0.415 0.000 0.750 431 E HN 0.372 nan 8.360 nan 0.000 0.448 432 A N 1.346 123.988 122.820 -0.297 0.000 1.892 432 A HA -0.233 4.087 4.320 0.000 0.000 0.218 432 A C 2.464 180.071 177.584 0.039 0.000 1.188 432 A CA 2.423 54.488 52.037 0.047 0.000 0.631 432 A CB -1.100 17.989 19.000 0.150 0.000 0.822 432 A HN 0.466 nan 8.150 nan 0.000 0.447 433 A N -0.699 122.098 122.820 -0.038 0.000 1.917 433 A HA -0.104 4.216 4.320 0.000 0.000 0.219 433 A C 2.163 179.739 177.584 -0.013 0.000 1.182 433 A CA 1.959 53.975 52.037 -0.036 0.000 0.633 433 A CB -0.627 18.321 19.000 -0.086 0.000 0.819 433 A HN 0.857 nan 8.150 nan 0.000 0.448 434 L N -0.391 120.828 121.223 -0.007 0.000 2.056 434 L HA 0.024 4.364 4.340 0.000 0.000 0.207 434 L C 2.635 179.582 176.870 0.128 0.000 1.078 434 L CA 2.213 57.076 54.840 0.039 0.000 0.749 434 L CB -0.973 41.119 42.059 0.055 0.000 0.901 434 L HN 0.324 nan 8.230 nan 0.000 0.433 435 A N -0.634 122.271 122.820 0.142 0.000 1.940 435 A HA -0.195 4.125 4.320 0.000 0.000 0.219 435 A C 2.205 179.887 177.584 0.164 0.000 1.176 435 A CA 2.032 54.185 52.037 0.194 0.000 0.631 435 A CB -0.901 18.240 19.000 0.235 0.000 0.814 435 A HN 0.449 nan 8.150 nan 0.000 0.446 436 L N -0.548 120.743 121.223 0.113 0.000 2.027 436 L HA -0.100 4.240 4.340 0.000 0.000 0.206 436 L C 2.362 179.267 176.870 0.059 0.000 1.074 436 L CA 2.315 57.204 54.840 0.082 0.000 0.745 436 L CB -0.853 41.239 42.059 0.055 0.000 0.898 436 L HN 0.482 nan 8.230 nan 0.000 0.433 437 E N -1.194 119.017 120.200 0.017 0.000 2.070 437 E HA -0.279 4.071 4.350 0.000 0.000 0.197 437 E C 1.886 178.444 176.600 -0.069 0.000 1.004 437 E CA 1.582 57.947 56.400 -0.058 0.000 0.805 437 E CB -0.314 29.303 29.700 -0.138 0.000 0.744 437 E HN 0.488 nan 8.360 nan 0.000 0.451 438 Y N -0.535 119.783 120.300 0.031 0.000 2.632 438 Y HA 0.115 4.665 4.550 0.000 0.000 0.301 438 Y C 1.572 177.494 175.900 0.038 0.000 1.172 438 Y CA 0.933 59.053 58.100 0.033 0.000 1.328 438 Y CB 0.051 38.529 38.460 0.030 0.000 1.016 438 Y HN 0.239 nan 8.280 nan 0.000 0.529 439 G N -0.162 108.737 108.800 0.166 0.000 2.166 439 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 439 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 439 G C 0.636 175.606 174.900 0.117 0.000 0.986 439 G CA 0.048 45.222 45.100 0.123 0.000 0.683 439 G HN 0.695 nan 8.290 nan 0.000 0.527 440 A N -0.136 122.766 122.820 0.137 0.000 2.613 440 A HA 0.486 4.806 4.320 0.000 0.000 0.230 440 A C 1.184 178.813 177.584 0.075 0.000 1.051 440 A CA 1.413 53.512 52.037 0.103 0.000 0.754 440 A CB 0.114 19.187 19.000 0.122 0.000 0.979 440 A HN 2.165 nan 8.150 nan 0.000 0.510 441 S N 0.215 115.948 115.700 0.055 0.000 2.745 441 S HA 0.337 4.807 4.470 0.000 0.000 0.292 441 S C 1.033 175.648 174.600 0.026 0.000 1.133 441 S CA -0.125 58.099 58.200 0.041 0.000 0.998 441 S CB 0.857 64.078 63.200 0.036 0.000 1.087 441 S HN 0.786 nan 8.310 nan 0.000 0.551 442 C N 0.426 119.732 119.300 0.011 0.000 2.422 442 C HA 0.014 4.474 4.460 0.000 0.000 0.279 442 C C 2.648 177.632 174.990 -0.010 0.000 1.305 442 C CA 1.081 60.088 59.018 -0.017 0.000 1.757 442 C CB -1.563 26.168 27.740 -0.015 0.000 1.962 442 C HN 1.060 nan 8.230 nan 0.000 0.499 443 E N 0.875 121.081 120.200 0.010 0.000 2.107 443 E HA -0.175 4.175 4.350 0.000 0.000 0.191 443 E C 1.509 178.113 176.600 0.007 0.000 0.982 443 E CA 0.962 57.368 56.400 0.010 0.000 0.809 443 E CB -0.120 29.593 29.700 0.022 0.000 0.756 443 E HN 0.551 nan 8.360 nan 0.000 0.459 444 D N 1.149 121.558 120.400 0.015 0.000 2.092 444 D HA -0.181 4.460 4.640 0.000 0.000 0.193 444 D C 1.955 178.275 176.300 0.033 0.000 0.994 444 D CA 1.089 55.100 54.000 0.018 0.000 0.828 444 D CB -0.238 40.576 40.800 0.023 0.000 0.963 444 D HN 0.308 nan 8.370 nan 0.000 0.450 445 I N 0.878 121.475 120.570 0.044 0.000 2.830 445 I HA -0.041 4.129 4.170 0.000 0.000 0.263 445 I C 1.843 177.991 176.117 0.052 0.000 1.230 445 I CA 0.822 62.178 61.300 0.093 0.000 1.480 445 I CB -0.962 37.138 38.000 0.168 0.000 1.095 445 I HN -0.188 nan 8.210 nan 0.000 0.455 446 A N 1.586 124.399 122.820 -0.012 0.000 2.014 446 A HA -0.076 4.244 4.320 0.000 0.000 0.218 446 A C 2.162 179.733 177.584 -0.020 0.000 1.163 446 A CA 0.894 52.900 52.037 -0.051 0.000 0.652 446 A CB -0.470 18.493 19.000 -0.062 0.000 0.808 446 A HN 0.572 nan 8.150 nan 0.000 0.449 447 R N -0.608 119.898 120.500 0.009 0.000 2.388 447 R HA 0.270 4.610 4.340 0.000 0.000 0.247 447 R C -0.485 175.841 176.300 0.044 0.000 0.931 447 R CA -0.208 55.897 56.100 0.008 0.000 1.082 447 R CB 0.093 30.390 30.300 -0.005 0.000 1.135 447 R HN 0.246 nan 8.270 nan 0.000 0.525 448 V N 1.146 121.120 119.914 0.100 0.000 2.649 448 V HA 0.028 4.148 4.120 0.000 0.000 0.292 448 V C 0.380 176.622 176.094 0.247 0.000 1.055 448 V CA -0.898 61.489 62.300 0.146 0.000 1.023 448 V CB 1.615 33.556 31.823 0.196 0.000 0.992 448 V HN 0.321 nan 8.190 nan 0.000 0.480 449 C N 6.583 125.975 119.300 0.153 0.000 2.394 449 C HA 0.420 4.880 4.460 0.000 0.000 0.362 449 C C 0.239 175.343 174.990 0.190 0.000 1.268 449 C CA -0.399 58.714 59.018 0.158 0.000 1.828 449 C CB -1.476 26.303 27.740 0.066 0.000 2.442 449 C HN 0.913 nan 8.230 nan 0.000 0.549 450 H N 3.501 122.590 119.070 0.031 0.000 2.529 450 H HA 0.527 5.083 4.556 0.000 0.000 0.348 450 H C 0.273 175.632 175.328 0.050 0.000 1.152 450 H CA -0.608 55.463 56.048 0.038 0.000 1.202 450 H CB 1.808 31.597 29.762 0.044 0.000 1.562 450 H HN 0.834 nan 8.280 nan 0.000 0.515 451 A N 1.843 124.745 122.820 0.136 0.000 2.462 451 A HA 0.060 4.380 4.320 0.000 0.000 0.243 451 A C -0.368 177.303 177.584 0.146 0.000 1.076 451 A CA 0.108 52.214 52.037 0.114 0.000 0.773 451 A CB -0.238 18.800 19.000 0.064 0.000 1.010 451 A HN 0.807 nan 8.150 nan 0.000 0.493 452 H N 2.265 121.371 119.070 0.060 0.000 2.466 452 H HA 0.623 5.179 4.556 0.000 0.000 0.338 452 H C -2.401 172.958 175.328 0.051 0.000 1.091 452 H CA -1.475 54.608 56.048 0.057 0.000 1.207 452 H CB 1.320 31.109 29.762 0.046 0.000 1.466 452 H HN 0.545 nan 8.280 nan 0.000 0.493 453 P HA 0.294 nan 4.420 nan 0.000 0.304 453 P C -1.410 175.807 177.300 -0.138 0.000 1.360 453 P CA -0.645 62.159 63.100 -0.493 0.000 0.869 453 P CB 1.833 33.228 31.700 -0.508 0.000 0.988 454 T N -0.360 114.154 114.554 -0.066 0.000 2.896 454 T HA 0.259 4.609 4.350 0.000 0.000 0.297 454 T C 0.997 175.741 174.700 0.073 0.000 1.108 454 T CA -0.805 61.307 62.100 0.021 0.000 1.004 454 T CB 0.842 69.740 68.868 0.051 0.000 1.159 454 T HN -0.050 nan 8.240 nan 0.000 0.499 455 L N 1.116 122.409 121.223 0.118 0.000 2.187 455 L HA -0.036 4.304 4.340 0.000 0.000 0.213 455 L C 2.584 179.608 176.870 0.256 0.000 1.100 455 L CA 1.524 56.504 54.840 0.234 0.000 0.765 455 L CB -1.792 40.367 42.059 0.167 0.000 0.904 455 L HN 0.837 nan 8.230 nan 0.000 0.437 456 S N -0.911 114.895 115.700 0.176 0.000 2.474 456 S HA -0.117 4.353 4.470 0.000 0.000 0.235 456 S C 1.736 176.453 174.600 0.194 0.000 0.997 456 S CA 0.484 58.809 58.200 0.209 0.000 0.949 456 S CB -0.055 63.268 63.200 0.204 0.000 0.766 456 S HN 0.506 nan 8.310 nan 0.000 0.517 457 E N 1.051 121.302 120.200 0.084 0.000 2.204 457 E HA -0.035 4.315 4.350 0.000 0.000 0.194 457 E C 2.185 178.641 176.600 -0.240 0.000 0.989 457 E CA 0.773 57.127 56.400 -0.077 0.000 0.824 457 E CB -0.119 29.553 29.700 -0.047 0.000 0.756 457 E HN 0.517 nan 8.360 nan 0.000 0.477 458 A N 0.670 123.384 122.820 -0.176 0.000 2.014 458 A HA -0.138 4.182 4.320 0.000 0.000 0.218 458 A C 1.838 179.261 177.584 -0.268 0.000 1.163 458 A CA 0.611 52.411 52.037 -0.395 0.000 0.652 458 A CB -0.526 18.286 19.000 -0.313 0.000 0.808 458 A HN 0.364 nan 8.150 nan 0.000 0.449 459 F N 0.292 120.123 119.950 -0.198 0.000 2.325 459 F HA -0.001 4.526 4.527 0.000 0.000 0.299 459 F C 2.154 177.837 175.800 -0.195 0.000 1.090 459 F CA 1.486 59.414 58.000 -0.120 0.000 1.392 459 F CB -0.004 38.996 39.000 -0.001 0.000 1.053 459 F HN 0.210 nan 8.300 nan 0.000 0.521 460 R N 0.055 120.393 120.500 -0.270 0.000 2.140 460 R HA -0.042 4.298 4.340 0.000 0.000 0.213 460 R C 1.964 178.025 176.300 -0.399 0.000 1.059 460 R CA 0.829 56.679 56.100 -0.417 0.000 1.000 460 R CB -0.236 29.652 30.300 -0.686 0.000 0.910 460 R HN 0.180 nan 8.270 nan 0.000 0.455 461 E N 0.774 120.673 120.200 -0.502 0.000 2.106 461 E HA -0.126 4.224 4.350 0.000 0.000 0.192 461 E C 1.817 178.212 176.600 -0.341 0.000 0.984 461 E CA 1.195 57.256 56.400 -0.566 0.000 0.806 461 E CB -0.046 28.839 29.700 -1.358 0.000 0.750 461 E HN 0.427 nan 8.360 nan 0.000 0.458 462 A N 1.582 124.206 122.820 -0.326 0.000 1.858 462 A HA -0.233 4.087 4.320 0.000 0.000 0.216 462 A C 2.009 179.486 177.584 -0.179 0.000 1.190 462 A CA 1.878 53.814 52.037 -0.168 0.000 0.617 462 A CB -0.890 18.001 19.000 -0.181 0.000 0.827 462 A HN 0.229 nan 8.150 nan 0.000 0.443 463 N N -0.545 117.975 118.700 -0.299 0.000 2.137 463 N HA -0.186 4.554 4.740 0.000 0.000 0.190 463 N C 1.537 176.984 175.510 -0.106 0.000 1.017 463 N CA 1.462 54.377 53.050 -0.226 0.000 0.859 463 N CB -0.292 38.011 38.487 -0.307 0.000 1.002 463 N HN 0.414 nan 8.380 nan 0.000 0.428 464 L N 0.765 121.927 121.223 -0.103 0.000 2.017 464 L HA -0.044 4.296 4.340 0.000 0.000 0.208 464 L C 2.027 178.933 176.870 0.060 0.000 1.073 464 L CA 1.750 56.577 54.840 -0.022 0.000 0.745 464 L CB -1.121 40.907 42.059 -0.052 0.000 0.894 464 L HN 0.170 nan 8.230 nan 0.000 0.432 465 A N -0.729 122.120 122.820 0.049 0.000 1.978 465 A HA -0.119 4.201 4.320 0.000 0.000 0.220 465 A C 2.368 179.991 177.584 0.064 0.000 1.170 465 A CA 1.951 54.043 52.037 0.092 0.000 0.636 465 A CB -1.025 18.039 19.000 0.106 0.000 0.810 465 A HN 0.600 nan 8.150 nan 0.000 0.448 466 A N -0.401 122.437 122.820 0.030 0.000 1.975 466 A HA 0.097 4.417 4.320 0.000 0.000 0.215 466 A C 2.427 180.034 177.584 0.039 0.000 1.170 466 A CA 1.791 53.843 52.037 0.027 0.000 0.656 466 A CB -0.544 18.458 19.000 0.002 0.000 0.821 466 A HN 0.885 nan 8.150 nan 0.000 0.449 467 S N -1.796 113.935 115.700 0.052 0.000 2.427 467 S HA 0.041 4.511 4.470 0.000 0.000 0.224 467 S C 1.622 176.304 174.600 0.138 0.000 1.047 467 S CA 0.956 59.202 58.200 0.076 0.000 0.953 467 S CB -0.523 62.717 63.200 0.066 0.000 0.824 467 S HN 0.432 nan 8.310 nan 0.000 0.502 468 F N 2.437 122.382 119.950 -0.007 0.000 2.698 468 F HA 0.441 4.968 4.527 0.000 0.000 0.295 468 F C 1.693 177.495 175.800 0.004 0.000 1.124 468 F CA 0.373 58.371 58.000 -0.003 0.000 1.426 468 F CB 0.099 39.096 39.000 -0.005 0.000 1.120 468 F HN 0.436 nan 8.300 nan 0.000 0.583 469 G N 1.192 109.974 108.800 -0.030 0.000 2.194 469 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 469 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 469 G C 0.009 174.888 174.900 -0.035 0.000 0.987 469 G CA 0.157 45.193 45.100 -0.106 0.000 0.635 469 G HN 0.622 nan 8.290 nan 0.000 0.520 470 K N -0.558 119.896 120.400 0.089 0.000 2.598 470 K HA 0.625 4.946 4.320 0.000 0.000 0.271 470 K C -0.158 176.597 176.600 0.259 0.000 0.947 470 K CA -0.283 56.100 56.287 0.161 0.000 0.854 470 K CB 1.057 33.620 32.500 0.105 0.000 1.401 470 K HN 0.766 nan 8.250 nan 0.000 0.415 471 S N 1.528 117.361 115.700 0.221 0.000 2.669 471 S HA 0.263 4.733 4.470 0.000 0.000 0.270 471 S C 0.947 175.656 174.600 0.181 0.000 1.225 471 S CA -0.862 57.456 58.200 0.197 0.000 0.991 471 S CB 0.802 64.166 63.200 0.273 0.000 0.987 471 S HN 0.774 nan 8.310 nan 0.000 0.552 472 I N 0.183 120.829 120.570 0.127 0.000 3.226 472 I HA 0.140 4.310 4.170 0.000 0.000 0.277 472 I C 0.451 176.654 176.117 0.143 0.000 1.243 472 I CA 0.973 62.336 61.300 0.105 0.000 1.459 472 I CB -1.110 36.915 38.000 0.042 0.000 1.093 472 I HN 0.606 nan 8.210 nan 0.000 0.453 473 N N -0.106 118.743 118.700 0.248 0.000 2.220 473 N HA 0.090 4.830 4.740 0.000 0.000 0.195 473 N C 0.006 175.740 175.510 0.374 0.000 1.123 473 N CA 0.107 53.344 53.050 0.312 0.000 0.874 473 N CB 1.034 39.766 38.487 0.407 0.000 0.995 473 N HN 0.319 nan 8.380 nan 0.000 0.498 474 F N 0.000 120.081 119.950 0.219 0.000 2.286 474 F HA 0.000 4.527 4.527 0.000 0.000 0.279 474 F CA 0.000 58.013 58.000 0.021 0.000 1.383 474 F CB 0.000 38.863 39.000 -0.229 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574