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 1jip_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTVPDLESDS FHVDWYRTYA ELRETAPVTP VRFLGQDAWL VTGYDEAKAA DATA SEQUENCE LSDLRLSSDP KKKYPGVEVE FPAYLGFPED VRNYFATNMG TSDPPTHTRL DATA SEQUENCE RKLVSQEFTV RRVEAMRPRV EQITAELLDE VGDSGVVDIV DRFAHPLPIK DATA SEQUENCE VICELLGVDE KYRGEFGRWS SEILVMDPER AEQRGQAARE VVNFILDLVE DATA SEQUENCE RRRTEPGDDL LSALIRVQDD DDGRLSADEL TSIALVLLLA GFESSVSLIG DATA SEQUENCE IGTYLLLTHP DQLALVRRDP SALPNAVEEI LRYIAPPETT TRFAAEEVEI DATA SEQUENCE GGVAIPQYST VLVANGAANR DPKQFPDPHR FDVTRDTRGH LSFGQGIHFC DATA SEQUENCE MGRPLAKLEG EVALRALFGR FPALSLGIDA DDVVWRRSLL LRGIDHLPVR DATA SEQUENCE LDG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.012 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 T N 2.809 117.359 114.554 -0.007 0.000 2.829 3 T HA 0.483 5.059 4.350 0.377 0.000 0.293 3 T C 0.595 175.289 174.700 -0.010 0.000 0.970 3 T CA -0.124 61.973 62.100 -0.006 0.000 1.168 3 T CB 0.112 68.980 68.868 0.001 0.000 0.911 3 T HN 0.624 nan 8.240 nan 0.000 0.535 4 V N 7.247 127.152 119.914 -0.016 0.000 2.370 4 V HA 0.291 4.637 4.120 0.377 0.000 0.279 4 V C -1.854 174.247 176.094 0.011 0.000 1.029 4 V CA -1.980 60.303 62.300 -0.028 0.000 0.870 4 V CB 0.779 32.566 31.823 -0.060 0.000 0.984 4 V HN 0.715 nan 8.190 nan 0.000 0.451 5 P HA 0.143 nan 4.420 nan 0.000 0.269 5 P C -0.711 176.659 177.300 0.116 0.000 1.215 5 P CA -0.113 63.073 63.100 0.143 0.000 0.780 5 P CB 0.479 32.341 31.700 0.271 0.000 0.898 6 D N 1.831 122.349 120.400 0.196 0.000 2.462 6 D HA 0.126 4.993 4.640 0.377 0.000 0.245 6 D C 1.072 177.468 176.300 0.159 0.000 1.122 6 D CA -0.300 53.781 54.000 0.135 0.000 0.864 6 D CB 0.835 41.710 40.800 0.126 0.000 1.098 6 D HN 0.241 nan 8.370 nan 0.000 0.541 7 L N 2.458 123.594 121.223 -0.145 0.000 2.551 7 L HA -0.120 4.447 4.340 0.377 0.000 0.230 7 L C 1.640 178.511 176.870 0.002 0.000 1.163 7 L CA 0.923 55.436 54.840 -0.545 0.000 0.826 7 L CB -0.113 41.331 42.059 -1.026 0.000 0.943 7 L HN 0.392 nan 8.230 nan 0.000 0.452 8 E N -0.234 120.119 120.200 0.256 0.000 2.318 8 E HA -0.022 4.554 4.350 0.377 0.000 0.193 8 E C 1.214 177.982 176.600 0.280 0.000 0.998 8 E CA 0.274 56.862 56.400 0.312 0.000 0.859 8 E CB 0.232 30.069 29.700 0.227 0.000 0.812 8 E HN 0.473 nan 8.360 nan 0.000 0.492 9 S N 0.983 116.837 115.700 0.257 0.000 2.580 9 S HA -0.034 4.662 4.470 0.377 0.000 0.266 9 S C 0.471 175.195 174.600 0.206 0.000 1.354 9 S CA -0.370 57.945 58.200 0.190 0.000 1.008 9 S CB 0.894 64.177 63.200 0.139 0.000 0.898 9 S HN -0.097 nan 8.310 nan 0.000 0.555 10 D N 1.006 121.479 120.400 0.120 0.000 2.351 10 D HA 0.008 4.874 4.640 0.377 0.000 0.216 10 D C 1.674 177.977 176.300 0.005 0.000 0.968 10 D CA 1.029 55.093 54.000 0.106 0.000 0.899 10 D CB -0.239 40.600 40.800 0.065 0.000 0.907 10 D HN 0.532 nan 8.370 nan 0.000 0.514 11 S N -0.371 115.256 115.700 -0.121 0.000 2.447 11 S HA -0.069 4.627 4.470 0.377 0.000 0.233 11 S C 0.917 175.160 174.600 -0.596 0.000 1.006 11 S CA 0.495 58.473 58.200 -0.369 0.000 0.957 11 S CB -0.091 62.792 63.200 -0.529 0.000 0.773 11 S HN 0.279 nan 8.310 nan 0.000 0.507 12 F N 0.345 120.132 119.950 -0.272 0.000 2.639 12 F HA 0.315 5.066 4.527 0.375 0.000 0.300 12 F C 1.395 176.644 175.800 -0.919 0.000 1.109 12 F CA -0.075 57.578 58.000 -0.577 0.000 1.335 12 F CB 0.187 38.803 39.000 -0.639 0.000 1.014 12 F HN 0.246 nan 8.300 nan 0.000 0.537 13 H N -1.955 117.078 119.070 -0.063 0.000 3.787 13 H HA 0.384 5.166 4.556 0.375 0.000 0.262 13 H C -0.492 174.933 175.328 0.160 0.000 1.181 13 H CA 0.344 56.304 56.048 -0.147 0.000 1.159 13 H CB 0.987 30.683 29.762 -0.111 0.000 1.563 13 H HN -0.190 nan 8.280 nan 0.000 0.699 14 V N 2.269 122.355 119.914 0.286 0.000 2.409 14 V HA 0.093 4.439 4.120 0.377 0.000 0.290 14 V C 0.079 176.234 176.094 0.103 0.000 1.017 14 V CA -0.728 61.713 62.300 0.235 0.000 0.841 14 V CB 1.825 33.717 31.823 0.116 0.000 1.003 14 V HN 0.354 nan 8.190 nan 0.000 0.426 15 D N 3.430 123.817 120.400 -0.021 0.000 2.701 15 D HA -0.275 4.591 4.640 0.377 0.000 0.235 15 D C 0.817 176.924 176.300 -0.322 0.000 1.155 15 D CA 1.564 55.394 54.000 -0.282 0.000 0.649 15 D CB -0.656 40.053 40.800 -0.152 0.000 1.050 15 D HN 0.852 nan 8.370 nan 0.000 0.425 16 W N -1.604 119.473 121.300 -0.371 0.000 2.387 16 W HA -0.103 4.779 4.660 0.370 0.000 0.272 16 W C 1.379 177.521 176.519 -0.629 0.000 1.224 16 W CA 0.590 57.587 57.345 -0.579 0.000 1.210 16 W CB -0.922 28.127 29.460 -0.686 0.000 1.125 16 W HN 0.180 nan 8.180 nan 0.000 0.572 17 Y N 1.018 120.894 120.300 -0.707 0.000 2.509 17 Y HA -0.106 4.675 4.550 0.384 0.000 0.293 17 Y C 2.872 178.661 175.900 -0.185 0.000 1.133 17 Y CA 1.769 59.648 58.100 -0.369 0.000 1.283 17 Y CB -0.874 37.208 38.460 -0.630 0.000 1.001 17 Y HN 0.028 nan 8.280 nan 0.000 0.555 18 R N -0.682 119.745 120.500 -0.122 0.000 2.093 18 R HA -0.062 4.505 4.340 0.377 0.000 0.224 18 R C 2.076 178.347 176.300 -0.049 0.000 1.101 18 R CA 1.773 57.857 56.100 -0.026 0.000 0.979 18 R CB -1.098 29.160 30.300 -0.070 0.000 0.877 18 R HN 0.408 nan 8.270 nan 0.000 0.441 19 T N 0.382 114.822 114.554 -0.189 0.000 2.737 19 T HA -0.073 4.503 4.350 0.377 0.000 0.265 19 T C 1.588 176.239 174.700 -0.082 0.000 1.038 19 T CA 1.750 63.689 62.100 -0.269 0.000 1.144 19 T CB -0.471 68.015 68.868 -0.637 0.000 0.866 19 T HN 0.402 nan 8.240 nan 0.000 0.434 20 Y N 1.677 121.980 120.300 0.004 0.000 2.165 20 Y HA 0.015 4.789 4.550 0.373 0.000 0.286 20 Y C 2.749 178.714 175.900 0.108 0.000 1.155 20 Y CA 0.131 58.289 58.100 0.097 0.000 1.164 20 Y CB -1.203 37.328 38.460 0.117 0.000 0.978 20 Y HN 0.212 nan 8.280 nan 0.000 0.513 21 A N 0.005 122.993 122.820 0.279 0.000 1.933 21 A HA -0.143 4.403 4.320 0.377 0.000 0.218 21 A C 2.106 179.769 177.584 0.131 0.000 1.175 21 A CA 1.668 53.830 52.037 0.208 0.000 0.628 21 A CB -0.341 18.789 19.000 0.217 0.000 0.814 21 A HN 0.316 nan 8.150 nan 0.000 0.444 22 E N 0.133 120.389 120.200 0.094 0.000 2.152 22 E HA -0.057 4.519 4.350 0.377 0.000 0.192 22 E C 1.989 178.632 176.600 0.072 0.000 0.983 22 E CA 0.713 57.147 56.400 0.057 0.000 0.818 22 E CB -0.422 29.285 29.700 0.011 0.000 0.758 22 E HN 0.679 nan 8.360 nan 0.000 0.467 23 L N 0.276 121.563 121.223 0.107 0.000 2.131 23 L HA -0.004 4.562 4.340 0.377 0.000 0.206 23 L C 2.768 179.711 176.870 0.122 0.000 1.087 23 L CA 0.675 55.589 54.840 0.123 0.000 0.767 23 L CB -0.277 41.895 42.059 0.189 0.000 0.917 23 L HN 0.042 nan 8.230 nan 0.000 0.441 24 R N 0.952 121.536 120.500 0.139 0.000 2.073 24 R HA -0.210 4.356 4.340 0.377 0.000 0.234 24 R C 2.250 178.605 176.300 0.092 0.000 1.134 24 R CA 1.938 58.111 56.100 0.120 0.000 0.952 24 R CB -0.133 30.249 30.300 0.136 0.000 0.850 24 R HN 0.552 nan 8.270 nan 0.000 0.433 25 E N -0.819 119.430 120.200 0.082 0.000 2.153 25 E HA -0.152 4.424 4.350 0.377 0.000 0.194 25 E C 1.362 177.994 176.600 0.054 0.000 0.988 25 E CA 1.726 58.163 56.400 0.061 0.000 0.811 25 E CB -0.230 29.500 29.700 0.050 0.000 0.746 25 E HN 0.197 nan 8.360 nan 0.000 0.466 26 T N 0.221 114.810 114.554 0.058 0.000 2.770 26 T HA 0.203 4.779 4.350 0.377 0.000 0.258 26 T C 0.550 175.285 174.700 0.059 0.000 1.039 26 T CA 1.199 63.331 62.100 0.052 0.000 1.143 26 T CB 0.115 69.013 68.868 0.050 0.000 0.866 26 T HN 0.392 nan 8.240 nan 0.000 0.428 27 A N 1.280 124.144 122.820 0.072 0.000 2.513 27 A HA 0.537 5.084 4.320 0.377 0.000 0.285 27 A C -2.359 175.281 177.584 0.094 0.000 1.047 27 A CA -1.090 50.995 52.037 0.080 0.000 0.864 27 A CB 1.109 20.161 19.000 0.086 0.000 1.373 27 A HN 0.014 nan 8.150 nan 0.000 0.403 28 P HA -0.014 nan 4.420 nan 0.000 0.231 28 P C 0.099 177.457 177.300 0.096 0.000 1.158 28 P CA 1.041 64.194 63.100 0.088 0.000 0.763 28 P CB 0.142 31.887 31.700 0.074 0.000 0.805 29 V N 0.345 120.332 119.914 0.122 0.000 2.462 29 V HA 0.323 4.670 4.120 0.377 0.000 0.288 29 V C -0.014 176.235 176.094 0.259 0.000 1.020 29 V CA -0.405 62.003 62.300 0.180 0.000 0.857 29 V CB 1.743 33.656 31.823 0.150 0.000 1.013 29 V HN 0.125 nan 8.190 nan 0.000 0.431 30 T N 3.262 117.956 114.554 0.233 0.000 2.883 30 T HA 0.758 5.334 4.350 0.377 0.000 0.296 30 T C -3.265 171.333 174.700 -0.170 0.000 1.117 30 T CA -2.441 59.720 62.100 0.102 0.000 1.006 30 T CB 2.711 71.604 68.868 0.041 0.000 1.191 30 T HN 0.294 nan 8.240 nan 0.000 0.508 31 P HA 0.520 nan 4.420 nan 0.000 0.279 31 P C -0.618 176.441 177.300 -0.401 0.000 1.239 31 P CA -0.485 62.087 63.100 -0.881 0.000 0.789 31 P CB 1.002 32.146 31.700 -0.927 0.000 0.933 32 V N 0.456 120.164 119.914 -0.345 0.000 3.182 32 V HA 0.726 5.073 4.120 0.377 0.000 0.308 32 V C -0.999 175.016 176.094 -0.132 0.000 1.240 32 V CA -1.054 61.136 62.300 -0.182 0.000 1.063 32 V CB 2.533 34.254 31.823 -0.169 0.000 1.076 32 V HN 0.226 nan 8.190 nan 0.000 0.446 33 R N 0.956 121.421 120.500 -0.058 0.000 2.637 33 R HA 0.781 5.347 4.340 0.377 0.000 0.291 33 R C -1.895 174.473 176.300 0.114 0.000 0.963 33 R CA -0.396 55.707 56.100 0.005 0.000 0.901 33 R CB 2.009 32.312 30.300 0.005 0.000 1.160 33 R HN 0.872 nan 8.270 nan 0.000 0.457 34 F N 2.823 122.719 119.950 -0.091 0.000 2.683 34 F HA 0.170 4.924 4.527 0.379 0.000 0.333 34 F C -0.651 175.108 175.800 -0.068 0.000 1.160 34 F CA -0.996 56.950 58.000 -0.089 0.000 1.099 34 F CB 0.601 39.531 39.000 -0.117 0.000 1.344 34 F HN 0.396 nan 8.300 nan 0.000 0.534 35 L N 5.328 126.272 121.223 -0.464 0.000 3.843 35 L HA -0.082 4.485 4.340 0.377 0.000 0.411 35 L C 1.116 177.852 176.870 -0.223 0.000 1.205 35 L CA 1.451 56.017 54.840 -0.456 0.000 0.945 35 L CB -1.789 39.856 42.059 -0.690 0.000 1.929 35 L HN 1.533 nan 8.230 nan 0.000 0.934 36 G N -1.180 107.544 108.800 -0.126 0.000 2.176 36 G HA2 -0.285 3.901 3.960 0.377 0.000 0.252 36 G HA3 -0.285 3.901 3.960 0.377 0.000 0.252 36 G C 0.241 175.101 174.900 -0.067 0.000 1.024 36 G CA 0.585 45.637 45.100 -0.080 0.000 0.755 36 G HN 0.594 nan 8.290 nan 0.000 0.507 37 Q N -0.414 119.353 119.800 -0.055 0.000 2.379 37 Q HA 0.373 4.939 4.340 0.377 0.000 0.278 37 Q C -1.253 174.741 176.000 -0.009 0.000 1.068 37 Q CA -1.043 54.740 55.803 -0.034 0.000 0.816 37 Q CB 1.841 30.551 28.738 -0.046 0.000 1.387 37 Q HN 0.289 nan 8.270 nan 0.000 0.413 38 D N 0.816 121.209 120.400 -0.011 0.000 2.302 38 D HA 0.596 5.462 4.640 0.377 0.000 0.248 38 D C -0.712 175.580 176.300 -0.014 0.000 1.094 38 D CA 0.220 54.195 54.000 -0.041 0.000 0.897 38 D CB 1.655 42.427 40.800 -0.046 0.000 1.200 38 D HN 0.599 nan 8.370 nan 0.000 0.429 39 A N 1.566 124.327 122.820 -0.099 0.000 2.581 39 A HA 0.598 5.145 4.320 0.377 0.000 0.290 39 A C -2.106 175.344 177.584 -0.223 0.000 1.119 39 A CA -0.913 51.120 52.037 -0.007 0.000 0.670 39 A CB 1.014 20.061 19.000 0.079 0.000 1.280 39 A HN 0.489 nan 8.150 nan 0.000 0.425 40 W N -0.187 121.116 121.300 0.005 0.000 2.532 40 W HA 0.634 5.519 4.660 0.376 0.000 0.321 40 W C -0.637 175.869 176.519 -0.022 0.000 1.037 40 W CA -0.248 57.092 57.345 -0.009 0.000 1.220 40 W CB 1.876 31.328 29.460 -0.014 0.000 1.361 40 W HN 0.560 nan 8.180 nan 0.000 0.468 41 L N 4.524 125.824 121.223 0.129 0.000 2.296 41 L HA 0.693 5.259 4.340 0.377 0.000 0.286 41 L C -0.896 176.028 176.870 0.090 0.000 1.023 41 L CA -0.672 54.202 54.840 0.057 0.000 0.812 41 L CB 1.168 43.218 42.059 -0.016 0.000 1.223 41 L HN 0.192 nan 8.230 nan 0.000 0.421 42 V N 4.529 124.473 119.914 0.050 0.000 2.347 42 V HA 0.348 4.694 4.120 0.377 0.000 0.280 42 V C 0.892 176.984 176.094 -0.004 0.000 1.021 42 V CA 0.265 62.589 62.300 0.040 0.000 0.847 42 V CB 0.952 32.789 31.823 0.024 0.000 0.990 42 V HN 0.945 nan 8.190 nan 0.000 0.444 43 T N 0.509 115.076 114.554 0.020 0.000 3.010 43 T HA 0.249 4.825 4.350 0.377 0.000 0.257 43 T C 0.838 175.572 174.700 0.056 0.000 1.020 43 T CA 0.412 62.511 62.100 -0.001 0.000 0.938 43 T CB 0.482 69.375 68.868 0.042 0.000 1.049 43 T HN 0.707 nan 8.240 nan 0.000 0.522 44 G N -0.052 108.791 108.800 0.070 0.000 2.420 44 G HA2 0.432 4.618 3.960 0.377 0.000 0.284 44 G HA3 0.432 4.618 3.960 0.377 0.000 0.284 44 G C 0.065 175.034 174.900 0.115 0.000 1.177 44 G CA -0.701 44.462 45.100 0.105 0.000 0.841 44 G HN 0.203 nan 8.290 nan 0.000 0.527 45 Y N 1.109 121.447 120.300 0.064 0.000 2.089 45 Y HA -0.194 4.581 4.550 0.375 0.000 0.282 45 Y C 2.359 178.285 175.900 0.043 0.000 1.139 45 Y CA 2.440 60.581 58.100 0.069 0.000 1.123 45 Y CB 0.177 38.676 38.460 0.066 0.000 0.980 45 Y HN 0.502 nan 8.280 nan 0.000 0.493 46 D N 0.031 120.491 120.400 0.100 0.000 2.123 46 D HA -0.163 4.703 4.640 0.377 0.000 0.196 46 D C 1.933 178.196 176.300 -0.062 0.000 0.992 46 D CA 1.719 55.723 54.000 0.007 0.000 0.833 46 D CB -0.210 40.637 40.800 0.077 0.000 0.954 46 D HN 0.459 nan 8.370 nan 0.000 0.455 47 E N 0.649 120.833 120.200 -0.028 0.000 2.072 47 E HA -0.032 4.544 4.350 0.377 0.000 0.191 47 E C 2.034 178.597 176.600 -0.061 0.000 0.985 47 E CA 1.101 57.483 56.400 -0.030 0.000 0.801 47 E CB -0.416 29.286 29.700 0.004 0.000 0.750 47 E HN 0.239 nan 8.360 nan 0.000 0.452 48 A N 0.979 123.745 122.820 -0.089 0.000 1.877 48 A HA -0.228 4.318 4.320 0.377 0.000 0.216 48 A C 2.099 179.602 177.584 -0.136 0.000 1.186 48 A CA 1.802 53.780 52.037 -0.100 0.000 0.620 48 A CB -0.441 18.498 19.000 -0.101 0.000 0.822 48 A HN 0.144 nan 8.150 nan 0.000 0.443 49 K N -0.420 119.832 120.400 -0.247 0.000 2.057 49 K HA -0.096 4.450 4.320 0.377 0.000 0.207 49 K C 2.182 178.719 176.600 -0.105 0.000 1.049 49 K CA 1.183 57.338 56.287 -0.219 0.000 0.931 49 K CB -0.307 31.987 32.500 -0.344 0.000 0.714 49 K HN 0.391 nan 8.250 nan 0.000 0.440 50 A N 1.011 123.777 122.820 -0.091 0.000 1.877 50 A HA -0.116 4.431 4.320 0.377 0.000 0.216 50 A C 2.327 179.885 177.584 -0.043 0.000 1.186 50 A CA 1.898 53.903 52.037 -0.054 0.000 0.620 50 A CB -0.893 18.079 19.000 -0.047 0.000 0.822 50 A HN 0.459 nan 8.150 nan 0.000 0.443 51 A N -0.155 122.637 122.820 -0.046 0.000 1.883 51 A HA -0.093 4.453 4.320 0.377 0.000 0.217 51 A C 2.116 179.691 177.584 -0.016 0.000 1.186 51 A CA 1.623 53.640 52.037 -0.034 0.000 0.624 51 A CB -0.706 18.276 19.000 -0.031 0.000 0.822 51 A HN 0.490 nan 8.150 nan 0.000 0.444 52 L N -0.331 120.886 121.223 -0.010 0.000 2.275 52 L HA -0.088 4.479 4.340 0.377 0.000 0.215 52 L C 2.247 179.134 176.870 0.029 0.000 1.119 52 L CA 1.127 55.979 54.840 0.020 0.000 0.790 52 L CB -0.187 41.889 42.059 0.029 0.000 0.919 52 L HN 0.287 nan 8.230 nan 0.000 0.443 53 S N -1.911 113.793 115.700 0.007 0.000 2.524 53 S HA -0.009 4.687 4.470 0.377 0.000 0.216 53 S C 0.591 175.193 174.600 0.003 0.000 0.987 53 S CA -0.039 58.165 58.200 0.007 0.000 0.909 53 S CB -0.051 63.146 63.200 -0.005 0.000 0.781 53 S HN 0.275 nan 8.310 nan 0.000 0.521 54 D N 1.768 122.166 120.400 -0.003 0.000 2.380 54 D HA 0.191 5.058 4.640 0.377 0.000 0.230 54 D C 0.719 177.022 176.300 0.004 0.000 1.154 54 D CA -0.214 53.780 54.000 -0.009 0.000 0.859 54 D CB 0.451 41.234 40.800 -0.028 0.000 1.045 54 D HN 0.139 nan 8.370 nan 0.000 0.495 55 L N 3.429 124.659 121.223 0.012 0.000 2.633 55 L HA -0.009 4.558 4.340 0.377 0.000 0.235 55 L C 2.101 178.990 176.870 0.031 0.000 1.163 55 L CA 0.364 55.222 54.840 0.029 0.000 0.859 55 L CB -0.078 41.999 42.059 0.030 0.000 0.973 55 L HN 0.235 nan 8.230 nan 0.000 0.451 56 R N -0.127 120.376 120.500 0.004 0.000 2.236 56 R HA 0.074 4.641 4.340 0.377 0.000 0.208 56 R C 0.397 176.690 176.300 -0.013 0.000 1.036 56 R CA 0.389 56.484 56.100 -0.009 0.000 1.001 56 R CB 0.074 30.345 30.300 -0.048 0.000 0.896 56 R HN 0.285 nan 8.270 nan 0.000 0.464 57 L N 1.686 122.907 121.223 -0.002 0.000 2.270 57 L HA 0.173 4.740 4.340 0.377 0.000 0.286 57 L C 0.264 177.175 176.870 0.070 0.000 1.059 57 L CA -0.374 54.472 54.840 0.009 0.000 0.839 57 L CB 1.371 43.426 42.059 -0.007 0.000 1.221 57 L HN 0.005 nan 8.230 nan 0.000 0.431 58 S N 1.384 117.163 115.700 0.132 0.000 2.603 58 S HA 0.203 4.899 4.470 0.377 0.000 0.268 58 S C 0.990 175.656 174.600 0.110 0.000 1.317 58 S CA -0.404 57.897 58.200 0.168 0.000 1.012 58 S CB 1.259 64.630 63.200 0.285 0.000 0.926 58 S HN 0.600 nan 8.310 nan 0.000 0.539 59 S N 1.354 117.081 115.700 0.045 0.000 2.559 59 S HA 0.190 4.886 4.470 0.377 0.000 0.226 59 S C -0.403 174.138 174.600 -0.099 0.000 1.000 59 S CA -0.394 57.753 58.200 -0.088 0.000 0.948 59 S CB 0.104 63.152 63.200 -0.253 0.000 0.870 59 S HN 0.773 nan 8.310 nan 0.000 0.497 60 D N 2.991 123.380 120.400 -0.019 0.000 2.428 60 D HA 0.224 5.090 4.640 0.377 0.000 0.221 60 D C -1.586 174.661 176.300 -0.090 0.000 1.123 60 D CA -2.068 51.918 54.000 -0.024 0.000 0.869 60 D CB 1.529 42.361 40.800 0.052 0.000 1.032 60 D HN 0.072 nan 8.370 nan 0.000 0.506 61 P HA -0.054 nan 4.420 nan 0.000 0.233 61 P C 0.670 177.998 177.300 0.046 0.000 1.167 61 P CA 0.503 63.483 63.100 -0.199 0.000 0.770 61 P CB 0.571 32.136 31.700 -0.225 0.000 0.837 62 K N 0.219 120.607 120.400 -0.020 0.000 2.167 62 K HA 0.032 4.578 4.320 0.377 0.000 0.203 62 K C 0.967 177.543 176.600 -0.042 0.000 1.052 62 K CA 0.394 56.664 56.287 -0.030 0.000 0.956 62 K CB -0.090 32.381 32.500 -0.049 0.000 0.735 62 K HN 0.191 nan 8.250 nan 0.000 0.451 63 K N 2.006 122.379 120.400 -0.045 0.000 2.527 63 K HA -0.006 4.541 4.320 0.377 0.000 0.278 63 K C -0.110 176.329 176.600 -0.269 0.000 0.981 63 K CA 0.604 56.790 56.287 -0.169 0.000 1.009 63 K CB 0.382 32.775 32.500 -0.178 0.000 0.895 63 K HN -0.126 nan 8.250 nan 0.000 0.493 64 K N 2.968 123.142 120.400 -0.376 0.000 2.221 64 K HA 0.308 4.854 4.320 0.377 0.000 0.258 64 K C -0.951 175.372 176.600 -0.461 0.000 0.944 64 K CA -0.575 55.541 56.287 -0.286 0.000 0.823 64 K CB 1.216 33.625 32.500 -0.151 0.000 1.113 64 K HN 0.399 nan 8.250 nan 0.000 0.431 65 Y N 1.009 121.298 120.300 -0.018 0.000 2.446 65 Y HA 0.280 5.056 4.550 0.377 0.000 0.345 65 Y C -2.002 173.838 175.900 -0.099 0.000 0.984 65 Y CA -2.582 55.508 58.100 -0.016 0.000 1.058 65 Y CB 1.197 39.645 38.460 -0.021 0.000 1.220 65 Y HN 0.407 nan 8.280 nan 0.000 0.455 66 P HA 0.038 nan 4.420 nan 0.000 0.256 66 P C 0.650 177.929 177.300 -0.035 0.000 1.173 66 P CA 1.519 64.635 63.100 0.027 0.000 0.768 66 P CB 0.153 31.896 31.700 0.072 0.000 0.758 67 G N 1.916 110.695 108.800 -0.034 0.000 2.203 67 G HA2 -0.200 3.986 3.960 0.377 0.000 0.263 67 G HA3 -0.200 3.986 3.960 0.377 0.000 0.263 67 G C 0.009 174.858 174.900 -0.086 0.000 1.012 67 G CA 0.155 45.227 45.100 -0.047 0.000 0.749 67 G HN 0.694 nan 8.290 nan 0.000 0.512 68 V N -0.997 118.848 119.914 -0.115 0.000 2.735 68 V HA 0.772 5.118 4.120 0.377 0.000 0.310 68 V C -1.065 174.983 176.094 -0.077 0.000 1.061 68 V CA -1.070 61.154 62.300 -0.128 0.000 0.913 68 V CB 1.998 33.649 31.823 -0.285 0.000 1.005 68 V HN 0.144 nan 8.190 nan 0.000 0.428 69 E N 5.138 125.293 120.200 -0.075 0.000 2.121 69 E HA 0.269 4.846 4.350 0.377 0.000 0.255 69 E C -0.405 176.099 176.600 -0.161 0.000 0.906 69 E CA -0.271 56.073 56.400 -0.094 0.000 0.745 69 E CB 1.438 31.092 29.700 -0.076 0.000 1.155 69 E HN 0.758 nan 8.360 nan 0.000 0.424 70 V N 0.861 120.633 119.914 -0.237 0.000 2.439 70 V HA 0.293 4.640 4.120 0.377 0.000 0.271 70 V C 0.226 175.984 176.094 -0.560 0.000 1.040 70 V CA -0.448 61.535 62.300 -0.527 0.000 1.002 70 V CB 0.742 32.205 31.823 -0.602 0.000 1.000 70 V HN 0.375 nan 8.190 nan 0.000 0.477 71 E N 5.145 124.960 120.200 -0.642 0.000 2.437 71 E HA 0.510 5.086 4.350 0.377 0.000 0.238 71 E C -1.092 175.235 176.600 -0.456 0.000 0.969 71 E CA -0.519 55.639 56.400 -0.404 0.000 0.759 71 E CB 0.551 30.121 29.700 -0.217 0.000 1.283 71 E HN 0.627 nan 8.360 nan 0.000 0.416 72 F N 4.230 124.186 119.950 0.011 0.000 2.399 72 F HA 0.317 5.070 4.527 0.377 0.000 0.342 72 F C -1.125 174.601 175.800 -0.123 0.000 1.106 72 F CA -2.085 55.908 58.000 -0.011 0.000 1.196 72 F CB 0.554 39.576 39.000 0.036 0.000 1.163 72 F HN 0.426 nan 8.300 nan 0.000 0.547 73 P HA -0.297 nan 4.420 nan 0.000 0.215 73 P C 1.445 178.611 177.300 -0.224 0.000 1.163 73 P CA 2.496 65.552 63.100 -0.073 0.000 0.894 73 P CB -0.014 31.778 31.700 0.153 0.000 0.791 74 A N -2.056 120.555 122.820 -0.349 0.000 2.139 74 A HA -0.187 4.360 4.320 0.377 0.000 0.221 74 A C 1.181 178.155 177.584 -1.018 0.000 1.159 74 A CA 1.361 53.016 52.037 -0.636 0.000 0.662 74 A CB -1.640 16.890 19.000 -0.782 0.000 0.796 74 A HN 0.347 nan 8.150 nan 0.000 0.463 75 Y N -1.418 118.570 120.300 -0.520 0.000 2.720 75 Y HA 0.380 5.157 4.550 0.379 0.000 0.277 75 Y C 0.290 175.740 175.900 -0.749 0.000 1.144 75 Y CA -1.166 56.309 58.100 -1.043 0.000 1.221 75 Y CB 0.165 38.301 38.460 -0.540 0.000 1.163 75 Y HN 0.215 nan 8.280 nan 0.000 0.537 76 L N 1.194 122.162 121.223 -0.425 0.000 2.559 76 L HA 0.330 4.896 4.340 0.377 0.000 0.274 76 L C 1.180 178.021 176.870 -0.047 0.000 1.205 76 L CA 1.179 55.898 54.840 -0.200 0.000 0.907 76 L CB 0.167 42.114 42.059 -0.187 0.000 1.153 76 L HN 0.543 nan 8.230 nan 0.000 0.490 77 G N 2.948 111.773 108.800 0.041 0.000 2.162 77 G HA2 -0.292 3.895 3.960 0.377 0.000 0.260 77 G HA3 -0.292 3.895 3.960 0.377 0.000 0.260 77 G C 0.066 175.143 174.900 0.296 0.000 0.976 77 G CA 0.143 45.327 45.100 0.140 0.000 0.655 77 G HN 0.475 nan 8.290 nan 0.000 0.533 78 F N 1.558 121.475 119.950 -0.055 0.000 2.420 78 F HA 0.513 5.266 4.527 0.376 0.000 0.352 78 F C -1.307 174.462 175.800 -0.052 0.000 1.108 78 F CA -3.147 54.808 58.000 -0.075 0.000 1.162 78 F CB 0.854 39.793 39.000 -0.102 0.000 1.118 78 F HN -0.136 nan 8.300 nan 0.000 0.510 79 P HA 0.061 nan 4.420 nan 0.000 0.272 79 P C 0.897 178.230 177.300 0.055 0.000 1.230 79 P CA -0.187 62.940 63.100 0.044 0.000 0.788 79 P CB 0.698 32.401 31.700 0.005 0.000 0.949 80 E N 1.234 121.450 120.200 0.027 0.000 2.160 80 E HA -0.269 4.307 4.350 0.377 0.000 0.195 80 E C 1.224 177.824 176.600 0.000 0.000 0.991 80 E CA 1.584 57.989 56.400 0.009 0.000 0.810 80 E CB -0.084 29.609 29.700 -0.011 0.000 0.742 80 E HN 0.509 nan 8.360 nan 0.000 0.466 81 D N 0.221 120.627 120.400 0.011 0.000 2.149 81 D HA -0.156 4.711 4.640 0.377 0.000 0.201 81 D C 2.099 178.458 176.300 0.098 0.000 0.972 81 D CA 1.583 55.591 54.000 0.013 0.000 0.835 81 D CB -0.605 40.219 40.800 0.041 0.000 0.966 81 D HN 0.324 nan 8.370 nan 0.000 0.476 82 V N -1.000 118.991 119.914 0.128 0.000 2.667 82 V HA -0.037 4.310 4.120 0.377 0.000 0.252 82 V C 2.659 178.917 176.094 0.275 0.000 1.065 82 V CA 1.196 63.622 62.300 0.210 0.000 1.083 82 V CB -0.911 30.900 31.823 -0.020 0.000 0.692 82 V HN 0.043 nan 8.190 nan 0.000 0.468 83 R N 0.743 121.338 120.500 0.158 0.000 2.073 83 R HA -0.164 4.403 4.340 0.377 0.000 0.234 83 R C 2.253 178.556 176.300 0.005 0.000 1.134 83 R CA 2.050 58.189 56.100 0.065 0.000 0.952 83 R CB -0.416 29.845 30.300 -0.065 0.000 0.850 83 R HN 0.601 nan 8.270 nan 0.000 0.433 84 N N -0.021 118.660 118.700 -0.032 0.000 2.149 84 N HA -0.190 4.776 4.740 0.377 0.000 0.188 84 N C 1.506 176.973 175.510 -0.071 0.000 1.019 84 N CA 1.248 54.232 53.050 -0.109 0.000 0.857 84 N CB -0.413 37.946 38.487 -0.213 0.000 0.997 84 N HN 0.305 nan 8.380 nan 0.000 0.426 85 Y N -0.548 119.807 120.300 0.093 0.000 2.439 85 Y HA 0.020 4.796 4.550 0.377 0.000 0.292 85 Y C 1.788 177.742 175.900 0.089 0.000 1.130 85 Y CA 0.513 58.659 58.100 0.077 0.000 1.254 85 Y CB -0.389 38.112 38.460 0.069 0.000 1.000 85 Y HN 0.005 nan 8.280 nan 0.000 0.554 86 F N -1.638 118.412 119.950 0.167 0.000 2.569 86 F HA 0.192 4.944 4.527 0.376 0.000 0.295 86 F C 1.798 177.659 175.800 0.102 0.000 1.115 86 F CA 0.537 58.648 58.000 0.185 0.000 1.450 86 F CB 0.207 39.391 39.000 0.306 0.000 1.107 86 F HN -0.104 nan 8.300 nan 0.000 0.563 87 A N -0.677 122.229 122.820 0.143 0.000 2.793 87 A HA 0.360 4.907 4.320 0.377 0.000 0.301 87 A C 0.219 177.823 177.584 0.034 0.000 1.172 87 A CA -0.026 52.038 52.037 0.045 0.000 0.973 87 A CB -0.650 18.268 19.000 -0.137 0.000 1.164 87 A HN 0.042 nan 8.150 nan 0.000 0.542 88 T N 1.917 116.504 114.554 0.056 0.000 3.532 88 T HA 0.267 4.843 4.350 0.377 0.000 0.241 88 T C -0.229 174.510 174.700 0.066 0.000 1.238 88 T CA -0.640 61.483 62.100 0.039 0.000 1.405 88 T CB -0.622 68.247 68.868 0.002 0.000 0.971 88 T HN 0.763 nan 8.240 nan 0.000 0.640 89 N N 0.323 119.079 118.700 0.093 0.000 2.902 89 N HA 0.284 5.251 4.740 0.377 0.000 0.268 89 N C 1.337 176.944 175.510 0.162 0.000 1.450 89 N CA -0.984 52.132 53.050 0.110 0.000 0.819 89 N CB 0.932 39.484 38.487 0.108 0.000 1.540 89 N HN -0.095 nan 8.380 nan 0.000 0.545 90 M N -0.370 119.344 119.600 0.190 0.000 2.082 90 M HA -0.053 4.654 4.480 0.377 0.000 0.258 90 M C 1.888 178.454 176.300 0.443 0.000 1.069 90 M CA 2.558 58.055 55.300 0.328 0.000 1.102 90 M CB -2.120 30.650 32.600 0.284 0.000 1.336 90 M HN 0.747 nan 8.290 nan 0.000 0.404 91 G N 0.843 109.814 108.800 0.285 0.000 2.448 91 G HA2 -0.150 4.037 3.960 0.377 0.000 0.219 91 G HA3 -0.150 4.037 3.960 0.377 0.000 0.219 91 G C 1.151 176.051 174.900 -0.001 0.000 1.127 91 G CA 1.414 46.598 45.100 0.140 0.000 0.766 91 G HN 0.705 nan 8.290 nan 0.000 0.552 92 T N -1.193 113.419 114.554 0.096 0.000 3.258 92 T HA 0.525 5.102 4.350 0.377 0.000 0.259 92 T C 0.246 174.993 174.700 0.079 0.000 0.963 92 T CA 0.110 62.242 62.100 0.055 0.000 0.919 92 T CB 0.158 69.078 68.868 0.086 0.000 1.110 92 T HN 0.366 nan 8.240 nan 0.000 0.550 93 S N -0.367 115.428 115.700 0.159 0.000 2.607 93 S HA 0.734 5.430 4.470 0.377 0.000 0.273 93 S C -1.879 172.867 174.600 0.244 0.000 1.148 93 S CA -0.992 57.316 58.200 0.181 0.000 0.833 93 S CB 2.143 65.456 63.200 0.188 0.000 1.130 93 S HN 0.154 nan 8.310 nan 0.000 0.470 94 D N 0.848 121.361 120.400 0.189 0.000 2.340 94 D HA 0.596 5.463 4.640 0.377 0.000 0.243 94 D C -2.824 173.577 176.300 0.169 0.000 0.988 94 D CA -1.594 52.509 54.000 0.172 0.000 0.959 94 D CB 1.231 42.114 40.800 0.138 0.000 1.226 94 D HN 0.239 nan 8.370 nan 0.000 0.509 95 P HA 0.098 nan 4.420 nan 0.000 0.269 95 P C -1.609 175.746 177.300 0.091 0.000 1.215 95 P CA -0.682 62.493 63.100 0.124 0.000 0.780 95 P CB 0.253 32.007 31.700 0.091 0.000 0.898 96 P HA -0.028 nan 4.420 nan 0.000 0.240 96 P C 0.892 178.229 177.300 0.062 0.000 1.190 96 P CA 0.878 64.015 63.100 0.062 0.000 0.781 96 P CB -0.008 31.716 31.700 0.040 0.000 0.931 97 T N -0.147 114.453 114.554 0.077 0.000 2.684 97 T HA -0.197 4.379 4.350 0.377 0.000 0.267 97 T C 1.763 176.513 174.700 0.084 0.000 1.036 97 T CA 1.919 64.061 62.100 0.071 0.000 1.148 97 T CB -1.001 67.914 68.868 0.077 0.000 0.863 97 T HN 0.330 nan 8.240 nan 0.000 0.436 98 H N 1.255 120.355 119.070 0.050 0.000 2.319 98 H HA -0.110 4.672 4.556 0.377 0.000 0.297 98 H C 2.140 177.481 175.328 0.021 0.000 1.097 98 H CA 2.227 58.306 56.048 0.051 0.000 1.285 98 H CB -0.701 29.077 29.762 0.028 0.000 1.368 98 H HN 0.233 nan 8.280 nan 0.000 0.495 99 T N 1.191 115.687 114.554 -0.098 0.000 2.635 99 T HA -0.254 4.323 4.350 0.377 0.000 0.267 99 T C 1.997 176.618 174.700 -0.133 0.000 1.040 99 T CA 2.193 64.209 62.100 -0.139 0.000 1.156 99 T CB -0.260 68.600 68.868 -0.014 0.000 0.863 99 T HN 0.638 nan 8.240 nan 0.000 0.430 100 R N 1.261 121.720 120.500 -0.068 0.000 2.090 100 R HA 0.135 4.701 4.340 0.377 0.000 0.228 100 R C 2.405 178.673 176.300 -0.053 0.000 1.110 100 R CA 0.941 57.013 56.100 -0.047 0.000 0.973 100 R CB -0.830 29.460 30.300 -0.017 0.000 0.869 100 R HN 0.301 nan 8.270 nan 0.000 0.440 101 L N 0.801 121.987 121.223 -0.062 0.000 2.017 101 L HA -0.081 4.486 4.340 0.377 0.000 0.208 101 L C 3.030 179.864 176.870 -0.059 0.000 1.073 101 L CA 1.693 56.510 54.840 -0.038 0.000 0.745 101 L CB -0.434 41.621 42.059 -0.005 0.000 0.894 101 L HN 0.240 nan 8.230 nan 0.000 0.432 102 R N 0.640 121.042 120.500 -0.163 0.000 2.115 102 R HA -0.189 4.377 4.340 0.377 0.000 0.230 102 R C 2.359 178.622 176.300 -0.061 0.000 1.111 102 R CA 1.379 57.398 56.100 -0.136 0.000 0.976 102 R CB -0.057 30.054 30.300 -0.316 0.000 0.870 102 R HN 0.200 nan 8.270 nan 0.000 0.445 103 K N 0.428 120.786 120.400 -0.070 0.000 2.062 103 K HA -0.100 4.446 4.320 0.377 0.000 0.205 103 K C 1.976 178.572 176.600 -0.006 0.000 1.051 103 K CA 1.242 57.510 56.287 -0.031 0.000 0.941 103 K CB -0.045 32.435 32.500 -0.033 0.000 0.719 103 K HN 0.223 nan 8.250 nan 0.000 0.440 104 L N 0.736 121.956 121.223 -0.005 0.000 2.046 104 L HA -0.164 4.402 4.340 0.377 0.000 0.208 104 L C 2.431 179.318 176.870 0.029 0.000 1.077 104 L CA 0.836 55.682 54.840 0.009 0.000 0.747 104 L CB -0.352 41.710 42.059 0.006 0.000 0.896 104 L HN 0.022 nan 8.230 nan 0.000 0.432 105 V N -1.022 118.916 119.914 0.041 0.000 2.358 105 V HA -0.227 4.119 4.120 0.377 0.000 0.246 105 V C 2.481 178.650 176.094 0.126 0.000 1.047 105 V CA 1.850 64.200 62.300 0.082 0.000 1.035 105 V CB -0.291 31.592 31.823 0.100 0.000 0.658 105 V HN 0.367 nan 8.190 nan 0.000 0.452 106 S N -0.624 115.132 115.700 0.094 0.000 2.469 106 S HA -0.242 4.455 4.470 0.377 0.000 0.238 106 S C 1.893 176.529 174.600 0.061 0.000 0.998 106 S CA 1.109 59.355 58.200 0.077 0.000 0.957 106 S CB -0.295 62.924 63.200 0.031 0.000 0.764 106 S HN 0.659 nan 8.310 nan 0.000 0.514 107 Q N -0.004 119.828 119.800 0.054 0.000 2.230 107 Q HA -0.034 4.532 4.340 0.377 0.000 0.202 107 Q C 1.620 177.654 176.000 0.057 0.000 0.963 107 Q CA 0.803 56.630 55.803 0.041 0.000 0.866 107 Q CB 0.130 28.885 28.738 0.029 0.000 0.931 107 Q HN 0.473 nan 8.270 nan 0.000 0.452 108 E N -0.979 119.274 120.200 0.088 0.000 2.421 108 E HA 0.021 4.598 4.350 0.377 0.000 0.209 108 E C -0.153 176.561 176.600 0.191 0.000 0.871 108 E CA -0.040 56.421 56.400 0.102 0.000 1.064 108 E CB 0.367 30.111 29.700 0.072 0.000 1.075 108 E HN 0.088 nan 8.360 nan 0.000 0.513 109 F N 4.271 124.228 119.950 0.011 0.000 2.605 109 F HA 0.172 4.925 4.527 0.376 0.000 0.352 109 F C 0.216 176.025 175.800 0.015 0.000 1.236 109 F CA -0.694 57.315 58.000 0.016 0.000 1.267 109 F CB -0.703 38.310 39.000 0.022 0.000 1.632 109 F HN -0.248 nan 8.300 nan 0.000 0.639 110 T N -0.754 113.851 114.554 0.086 0.000 2.936 110 T HA 0.398 4.975 4.350 0.377 0.000 0.282 110 T C 1.208 175.859 174.700 -0.080 0.000 1.003 110 T CA -0.635 61.444 62.100 -0.035 0.000 1.005 110 T CB 1.537 70.411 68.868 0.010 0.000 1.097 110 T HN 0.009 nan 8.240 nan 0.000 0.532 111 V N 0.916 120.779 119.914 -0.085 0.000 2.427 111 V HA -0.084 4.263 4.120 0.377 0.000 0.248 111 V C 2.996 179.075 176.094 -0.025 0.000 1.051 111 V CA 1.924 64.181 62.300 -0.072 0.000 1.048 111 V CB -0.986 30.802 31.823 -0.059 0.000 0.666 111 V HN 0.917 nan 8.190 nan 0.000 0.456 112 R N 0.374 120.869 120.500 -0.009 0.000 2.080 112 R HA -0.217 4.350 4.340 0.377 0.000 0.236 112 R C 2.536 178.850 176.300 0.024 0.000 1.137 112 R CA 2.130 58.234 56.100 0.008 0.000 0.943 112 R CB -0.344 29.962 30.300 0.011 0.000 0.846 112 R HN 0.411 nan 8.270 nan 0.000 0.431 113 R N 0.181 120.705 120.500 0.041 0.000 2.096 113 R HA -0.102 4.464 4.340 0.377 0.000 0.235 113 R C 2.098 178.444 176.300 0.076 0.000 1.127 113 R CA 1.640 57.781 56.100 0.069 0.000 0.968 113 R CB -0.127 30.242 30.300 0.115 0.000 0.861 113 R HN 0.171 nan 8.270 nan 0.000 0.440 114 V N 1.225 121.178 119.914 0.065 0.000 2.307 114 V HA -0.177 4.169 4.120 0.377 0.000 0.245 114 V C 2.276 178.395 176.094 0.042 0.000 1.045 114 V CA 1.708 64.046 62.300 0.063 0.000 1.024 114 V CB -0.395 31.436 31.823 0.013 0.000 0.651 114 V HN 0.327 nan 8.190 nan 0.000 0.449 115 E N 0.366 120.581 120.200 0.024 0.000 2.153 115 E HA -0.163 4.414 4.350 0.377 0.000 0.194 115 E C 2.299 178.915 176.600 0.027 0.000 0.988 115 E CA 1.407 57.820 56.400 0.022 0.000 0.811 115 E CB -0.447 29.261 29.700 0.013 0.000 0.746 115 E HN 0.563 nan 8.360 nan 0.000 0.466 116 A N 0.464 123.302 122.820 0.029 0.000 2.125 116 A HA -0.106 4.440 4.320 0.377 0.000 0.219 116 A C 2.003 179.605 177.584 0.031 0.000 1.156 116 A CA 0.955 53.009 52.037 0.028 0.000 0.671 116 A CB -0.249 18.769 19.000 0.030 0.000 0.794 116 A HN 0.121 nan 8.150 nan 0.000 0.459 117 M N -1.380 118.242 119.600 0.037 0.000 2.556 117 M HA 0.075 4.782 4.480 0.377 0.000 0.245 117 M C 1.915 178.235 176.300 0.033 0.000 1.128 117 M CA 0.424 55.746 55.300 0.037 0.000 1.069 117 M CB -0.695 31.933 32.600 0.047 0.000 1.469 117 M HN 0.585 nan 8.290 nan 0.000 0.494 118 R N 1.477 121.996 120.500 0.032 0.000 2.094 118 R HA -0.170 4.396 4.340 0.377 0.000 0.239 118 R C -0.897 175.421 176.300 0.030 0.000 1.137 118 R CA 1.944 58.064 56.100 0.032 0.000 0.943 118 R CB -1.216 29.103 30.300 0.031 0.000 0.850 118 R HN 0.140 nan 8.270 nan 0.000 0.433 119 P HA -0.165 nan 4.420 nan 0.000 0.216 119 P C 0.726 178.041 177.300 0.025 0.000 1.150 119 P CA 1.316 64.430 63.100 0.024 0.000 0.837 119 P CB -0.074 31.638 31.700 0.021 0.000 0.786 120 R N 0.033 120.547 120.500 0.024 0.000 2.075 120 R HA -0.073 4.494 4.340 0.377 0.000 0.232 120 R C 1.900 178.213 176.300 0.022 0.000 1.126 120 R CA 1.516 57.628 56.100 0.021 0.000 0.963 120 R CB -1.548 28.764 30.300 0.019 0.000 0.858 120 R HN -0.012 nan 8.270 nan 0.000 0.435 121 V N 0.791 120.719 119.914 0.024 0.000 2.407 121 V HA -0.202 4.145 4.120 0.377 0.000 0.248 121 V C 2.103 178.218 176.094 0.035 0.000 1.055 121 V CA 2.187 64.501 62.300 0.023 0.000 1.049 121 V CB -0.503 31.336 31.823 0.027 0.000 0.662 121 V HN 0.406 nan 8.190 nan 0.000 0.455 122 E N -0.394 119.829 120.200 0.039 0.000 2.072 122 E HA -0.265 4.311 4.350 0.377 0.000 0.191 122 E C 2.330 178.958 176.600 0.047 0.000 0.985 122 E CA 1.323 57.752 56.400 0.048 0.000 0.801 122 E CB -0.095 29.630 29.700 0.040 0.000 0.750 122 E HN 0.649 nan 8.360 nan 0.000 0.452 123 Q N 0.631 120.452 119.800 0.036 0.000 2.050 123 Q HA -0.190 4.377 4.340 0.377 0.000 0.202 123 Q C 2.176 178.200 176.000 0.041 0.000 0.980 123 Q CA 1.407 57.230 55.803 0.033 0.000 0.840 123 Q CB -0.068 28.684 28.738 0.025 0.000 0.898 123 Q HN 0.301 nan 8.270 nan 0.000 0.424 124 I N 0.365 120.958 120.570 0.037 0.000 2.264 124 I HA -0.296 4.100 4.170 0.377 0.000 0.248 124 I C 2.202 178.364 176.117 0.076 0.000 1.111 124 I CA 1.484 62.807 61.300 0.039 0.000 1.382 124 I CB -0.401 37.607 38.000 0.013 0.000 1.060 124 I HN 0.289 nan 8.210 nan 0.000 0.418 125 T N 0.687 115.300 114.554 0.097 0.000 2.746 125 T HA -0.133 4.444 4.350 0.377 0.000 0.267 125 T C 2.076 176.894 174.700 0.197 0.000 1.039 125 T CA 1.416 63.639 62.100 0.205 0.000 1.142 125 T CB -0.288 68.701 68.868 0.201 0.000 0.866 125 T HN 0.486 nan 8.240 nan 0.000 0.444 126 A N 1.624 124.506 122.820 0.104 0.000 1.877 126 A HA -0.141 4.406 4.320 0.377 0.000 0.216 126 A C 2.201 179.818 177.584 0.054 0.000 1.186 126 A CA 1.684 53.754 52.037 0.055 0.000 0.620 126 A CB -0.597 18.421 19.000 0.030 0.000 0.822 126 A HN 0.556 nan 8.150 nan 0.000 0.443 127 E N -0.276 119.961 120.200 0.061 0.000 2.085 127 E HA -0.162 4.414 4.350 0.377 0.000 0.194 127 E C 1.953 178.598 176.600 0.075 0.000 0.994 127 E CA 1.190 57.622 56.400 0.054 0.000 0.801 127 E CB -0.281 29.446 29.700 0.046 0.000 0.743 127 E HN 0.618 nan 8.360 nan 0.000 0.453 128 L N 0.527 121.824 121.223 0.123 0.000 2.093 128 L HA -0.173 4.393 4.340 0.377 0.000 0.208 128 L C 2.350 179.304 176.870 0.140 0.000 1.085 128 L CA 0.772 55.713 54.840 0.169 0.000 0.755 128 L CB -0.211 42.029 42.059 0.301 0.000 0.904 128 L HN 0.191 nan 8.230 nan 0.000 0.435 129 L N -0.804 120.477 121.223 0.096 0.000 2.217 129 L HA -0.163 4.403 4.340 0.377 0.000 0.211 129 L C 2.072 178.963 176.870 0.036 0.000 1.107 129 L CA 0.659 55.502 54.840 0.006 0.000 0.783 129 L CB -0.530 41.468 42.059 -0.101 0.000 0.919 129 L HN 0.286 nan 8.230 nan 0.000 0.442 130 D N 0.175 120.592 120.400 0.029 0.000 2.117 130 D HA -0.188 4.678 4.640 0.377 0.000 0.198 130 D C 1.980 178.305 176.300 0.043 0.000 0.982 130 D CA 1.084 55.099 54.000 0.025 0.000 0.828 130 D CB 0.076 40.887 40.800 0.018 0.000 0.967 130 D HN 0.174 nan 8.370 nan 0.000 0.464 131 E N 0.205 120.434 120.200 0.048 0.000 2.333 131 E HA -0.106 4.470 4.350 0.377 0.000 0.198 131 E C 2.097 178.722 176.600 0.042 0.000 1.007 131 E CA 0.160 56.587 56.400 0.045 0.000 0.845 131 E CB 0.065 29.795 29.700 0.050 0.000 0.766 131 E HN 0.294 nan 8.360 nan 0.000 0.507 132 V N -4.268 115.677 119.914 0.052 0.000 2.878 132 V HA 0.363 4.709 4.120 0.377 0.000 0.250 132 V C 1.179 177.284 176.094 0.019 0.000 1.075 132 V CA 0.723 63.038 62.300 0.025 0.000 1.096 132 V CB -0.557 31.264 31.823 -0.002 0.000 0.724 132 V HN 0.215 nan 8.190 nan 0.000 0.467 133 G N 1.677 110.519 108.800 0.070 0.000 2.526 133 G HA2 -0.071 4.116 3.960 0.377 0.000 0.250 133 G HA3 -0.071 4.116 3.960 0.377 0.000 0.250 133 G C -0.331 174.657 174.900 0.148 0.000 1.289 133 G CA 0.309 45.448 45.100 0.066 0.000 0.947 133 G HN 0.962 nan 8.290 nan 0.000 0.517 134 D N -1.428 119.037 120.400 0.108 0.000 2.556 134 D HA 0.442 5.308 4.640 0.377 0.000 0.237 134 D C 0.572 176.913 176.300 0.067 0.000 1.296 134 D CA 0.978 55.092 54.000 0.189 0.000 0.807 134 D CB 0.055 40.944 40.800 0.149 0.000 1.084 134 D HN 1.497 nan 8.370 nan 0.000 0.510 135 S N -1.467 114.223 115.700 -0.016 0.000 2.552 135 S HA 0.736 5.432 4.470 0.377 0.000 0.272 135 S C 0.163 174.719 174.600 -0.074 0.000 1.150 135 S CA -0.289 57.884 58.200 -0.045 0.000 0.849 135 S CB 1.874 65.066 63.200 -0.013 0.000 1.113 135 S HN 1.014 nan 8.310 nan 0.000 0.458 136 G N -0.018 108.733 108.800 -0.082 0.000 2.549 136 G HA2 0.172 4.358 3.960 0.377 0.000 0.404 136 G HA3 0.172 4.358 3.960 0.377 0.000 0.404 136 G C -1.266 173.570 174.900 -0.108 0.000 1.292 136 G CA -0.427 44.627 45.100 -0.078 0.000 0.935 136 G HN 1.677 nan 8.290 nan 0.000 0.512 137 V N 0.560 120.423 119.914 -0.084 0.000 2.435 137 V HA 0.744 5.090 4.120 0.377 0.000 0.290 137 V C 0.778 176.822 176.094 -0.082 0.000 1.030 137 V CA 0.182 62.428 62.300 -0.090 0.000 0.881 137 V CB 1.006 32.794 31.823 -0.057 0.000 0.983 137 V HN 1.845 nan 8.190 nan 0.000 0.445 138 V N 0.813 120.663 119.914 -0.105 0.000 3.078 138 V HA 0.665 5.011 4.120 0.377 0.000 0.311 138 V C -0.849 175.199 176.094 -0.078 0.000 1.138 138 V CA -0.936 61.317 62.300 -0.078 0.000 1.007 138 V CB 2.237 34.002 31.823 -0.097 0.000 1.045 138 V HN 0.719 nan 8.190 nan 0.000 0.432 139 D N 1.857 122.239 120.400 -0.031 0.000 2.374 139 D HA 0.227 5.094 4.640 0.377 0.000 0.240 139 D C 0.682 176.967 176.300 -0.025 0.000 1.229 139 D CA -0.230 53.746 54.000 -0.040 0.000 0.895 139 D CB 1.178 42.028 40.800 0.083 0.000 1.046 139 D HN 0.620 nan 8.370 nan 0.000 0.498 140 I N 4.328 124.868 120.570 -0.051 0.000 2.700 140 I HA -0.190 4.206 4.170 0.377 0.000 0.261 140 I C 1.708 177.885 176.117 0.101 0.000 1.219 140 I CA 0.888 62.198 61.300 0.017 0.000 1.463 140 I CB 0.253 38.244 38.000 -0.015 0.000 1.092 140 I HN 0.352 nan 8.210 nan 0.000 0.452 141 V N 0.104 120.046 119.914 0.046 0.000 2.302 141 V HA -0.246 4.100 4.120 0.377 0.000 0.243 141 V C 2.173 178.313 176.094 0.078 0.000 1.036 141 V CA 2.122 64.460 62.300 0.064 0.000 1.020 141 V CB -0.689 31.144 31.823 0.017 0.000 0.657 141 V HN 0.449 nan 8.190 nan 0.000 0.453 142 D N -0.096 120.328 120.400 0.040 0.000 2.117 142 D HA -0.165 4.702 4.640 0.377 0.000 0.197 142 D C 2.209 178.552 176.300 0.073 0.000 0.987 142 D CA 1.062 55.075 54.000 0.021 0.000 0.829 142 D CB 0.031 40.835 40.800 0.006 0.000 0.961 142 D HN 0.133 nan 8.370 nan 0.000 0.460 143 R N -1.244 119.311 120.500 0.093 0.000 2.297 143 R HA 0.142 4.708 4.340 0.377 0.000 0.197 143 R C 0.905 177.346 176.300 0.234 0.000 0.943 143 R CA 0.205 56.377 56.100 0.120 0.000 1.038 143 R CB -0.025 30.321 30.300 0.076 0.000 0.957 143 R HN 0.373 nan 8.270 nan 0.000 0.484 144 F N -1.176 118.791 119.950 0.027 0.000 1.793 144 F HA 0.221 4.966 4.527 0.364 0.000 0.236 144 F C 1.754 177.577 175.800 0.039 0.000 1.208 144 F CA 0.500 58.517 58.000 0.029 0.000 1.311 144 F CB -0.426 38.586 39.000 0.020 0.000 1.820 144 F HN -0.129 nan 8.300 nan 0.000 0.373 145 A N 0.240 123.045 122.820 -0.026 0.000 1.948 145 A HA -0.255 4.291 4.320 0.377 0.000 0.220 145 A C 2.075 179.609 177.584 -0.084 0.000 1.177 145 A CA 2.264 54.220 52.037 -0.135 0.000 0.636 145 A CB -1.428 17.598 19.000 0.044 0.000 0.815 145 A HN 0.742 nan 8.150 nan 0.000 0.449 146 H N -0.349 118.663 119.070 -0.096 0.000 2.329 146 H HA -0.000 4.780 4.556 0.374 0.000 0.306 146 H C -0.659 174.578 175.328 -0.151 0.000 1.062 146 H CA 1.534 57.525 56.048 -0.096 0.000 1.364 146 H CB -0.475 29.260 29.762 -0.046 0.000 1.409 146 H HN 0.304 nan 8.280 nan 0.000 0.519 147 P HA -0.156 nan 4.420 nan 0.000 0.217 147 P C 2.069 179.257 177.300 -0.187 0.000 1.150 147 P CA 0.649 63.683 63.100 -0.110 0.000 0.832 147 P CB -0.014 31.684 31.700 -0.004 0.000 0.787 148 L N 0.299 121.390 121.223 -0.220 0.000 1.970 148 L HA -0.091 4.475 4.340 0.377 0.000 0.212 148 L C -0.852 175.892 176.870 -0.209 0.000 1.071 148 L CA 3.026 57.727 54.840 -0.231 0.000 0.751 148 L CB -2.352 39.475 42.059 -0.387 0.000 0.889 148 L HN 0.035 nan 8.230 nan 0.000 0.432 149 P HA -0.101 nan 4.420 nan 0.000 0.218 149 P C 2.109 179.244 177.300 -0.276 0.000 1.149 149 P CA 1.304 64.285 63.100 -0.199 0.000 0.817 149 P CB 0.093 31.688 31.700 -0.176 0.000 0.785 150 I N -0.486 119.813 120.570 -0.452 0.000 2.202 150 I HA -0.242 4.155 4.170 0.377 0.000 0.242 150 I C 2.433 178.340 176.117 -0.350 0.000 1.091 150 I CA 1.496 62.385 61.300 -0.685 0.000 1.368 150 I CB -0.343 37.108 38.000 -0.915 0.000 1.058 150 I HN -0.090 nan 8.210 nan 0.000 0.410 151 K N 0.652 120.916 120.400 -0.226 0.000 2.057 151 K HA -0.143 4.404 4.320 0.377 0.000 0.207 151 K C 2.036 178.589 176.600 -0.077 0.000 1.049 151 K CA 1.219 57.438 56.287 -0.115 0.000 0.931 151 K CB 0.052 32.504 32.500 -0.080 0.000 0.714 151 K HN 0.073 nan 8.250 nan 0.000 0.440 152 V N 1.132 120.995 119.914 -0.084 0.000 2.261 152 V HA -0.247 4.099 4.120 0.377 0.000 0.246 152 V C 2.205 178.286 176.094 -0.022 0.000 1.047 152 V CA 1.723 63.999 62.300 -0.040 0.000 1.015 152 V CB -0.385 31.419 31.823 -0.033 0.000 0.642 152 V HN 0.371 nan 8.190 nan 0.000 0.446 153 I N -0.551 119.999 120.570 -0.033 0.000 2.493 153 I HA -0.188 4.209 4.170 0.377 0.000 0.254 153 I C 2.210 178.340 176.117 0.020 0.000 1.160 153 I CA 1.376 62.680 61.300 0.007 0.000 1.445 153 I CB -0.390 37.639 38.000 0.049 0.000 1.086 153 I HN 0.324 nan 8.210 nan 0.000 0.433 154 C N 0.050 119.361 119.300 0.018 0.000 2.450 154 C HA -0.049 4.637 4.460 0.377 0.000 0.279 154 C C 2.540 177.539 174.990 0.016 0.000 1.335 154 C CA 0.510 59.553 59.018 0.042 0.000 1.749 154 C CB -1.025 26.749 27.740 0.056 0.000 1.963 154 C HN 0.499 nan 8.230 nan 0.000 0.501 155 E N 0.303 120.505 120.200 0.004 0.000 2.152 155 E HA -0.153 4.423 4.350 0.377 0.000 0.192 155 E C 1.961 178.561 176.600 0.001 0.000 0.983 155 E CA 0.654 57.055 56.400 0.003 0.000 0.818 155 E CB -0.129 29.573 29.700 0.003 0.000 0.758 155 E HN 0.468 nan 8.360 nan 0.000 0.467 156 L N 0.375 121.597 121.223 -0.001 0.000 2.093 156 L HA -0.115 4.451 4.340 0.377 0.000 0.208 156 L C 1.657 178.508 176.870 -0.032 0.000 1.085 156 L CA 1.379 56.214 54.840 -0.008 0.000 0.755 156 L CB 0.073 42.127 42.059 -0.008 0.000 0.904 156 L HN 0.096 nan 8.230 nan 0.000 0.435 157 L N 0.055 121.257 121.223 -0.035 0.000 2.607 157 L HA 0.401 4.967 4.340 0.377 0.000 0.228 157 L C 1.355 178.202 176.870 -0.040 0.000 1.123 157 L CA 0.690 55.500 54.840 -0.050 0.000 0.890 157 L CB -0.845 41.180 42.059 -0.057 0.000 1.103 157 L HN 0.403 nan 8.230 nan 0.000 0.468 158 G N 0.133 108.919 108.800 -0.022 0.000 2.246 158 G HA2 -0.219 3.968 3.960 0.377 0.000 0.273 158 G HA3 -0.219 3.968 3.960 0.377 0.000 0.273 158 G C 0.056 174.946 174.900 -0.017 0.000 1.055 158 G CA 0.299 45.387 45.100 -0.020 0.000 0.851 158 G HN 0.120 nan 8.290 nan 0.000 0.500 159 V N 0.791 120.710 119.914 0.008 0.000 2.407 159 V HA 0.367 4.713 4.120 0.377 0.000 0.278 159 V C 0.486 176.617 176.094 0.062 0.000 1.037 159 V CA -1.054 61.272 62.300 0.043 0.000 0.900 159 V CB 1.523 33.404 31.823 0.096 0.000 0.983 159 V HN 0.300 nan 8.190 nan 0.000 0.459 160 D N 2.917 123.356 120.400 0.065 0.000 2.360 160 D HA 0.068 4.935 4.640 0.377 0.000 0.242 160 D C 1.349 177.699 176.300 0.083 0.000 1.184 160 D CA -0.098 53.939 54.000 0.061 0.000 0.930 160 D CB 1.095 41.924 40.800 0.048 0.000 1.161 160 D HN 0.823 nan 8.370 nan 0.000 0.447 161 E N -0.070 120.166 120.200 0.059 0.000 2.106 161 E HA -0.141 4.435 4.350 0.377 0.000 0.192 161 E C 0.905 177.543 176.600 0.063 0.000 0.984 161 E CA 1.047 57.481 56.400 0.056 0.000 0.806 161 E CB -0.285 29.437 29.700 0.036 0.000 0.750 161 E HN 0.278 nan 8.360 nan 0.000 0.458 162 K N 0.129 120.566 120.400 0.063 0.000 3.233 162 K HA 0.264 4.811 4.320 0.377 0.000 0.283 162 K C 0.420 177.081 176.600 0.101 0.000 1.209 162 K CA 0.601 56.927 56.287 0.064 0.000 1.197 162 K CB -1.386 31.145 32.500 0.052 0.000 1.431 162 K HN 0.571 nan 8.250 nan 0.000 0.326 163 Y N -1.339 119.033 120.300 0.119 0.000 2.537 163 Y HA 0.239 5.015 4.550 0.377 0.000 0.302 163 Y C 1.112 177.043 175.900 0.052 0.000 0.959 163 Y CA -0.276 57.943 58.100 0.199 0.000 0.971 163 Y CB -0.010 38.693 38.460 0.405 0.000 1.416 163 Y HN 0.442 nan 8.280 nan 0.000 0.585 164 R N 0.137 120.682 120.500 0.076 0.000 2.652 164 R HA 0.501 5.068 4.340 0.377 0.000 0.272 164 R C 1.762 178.079 176.300 0.029 0.000 1.162 164 R CA 0.530 56.697 56.100 0.111 0.000 1.199 164 R CB 0.375 30.773 30.300 0.163 0.000 1.166 164 R HN 1.169 nan 8.270 nan 0.000 0.597 165 G N -0.985 107.862 108.800 0.078 0.000 3.444 165 G HA2 -0.489 3.698 3.960 0.377 0.000 0.222 165 G HA3 -0.489 3.698 3.960 0.377 0.000 0.222 165 G C 1.233 176.029 174.900 -0.174 0.000 1.358 165 G CA 0.981 46.076 45.100 -0.008 0.000 0.880 165 G HN 0.685 nan 8.290 nan 0.000 0.555 166 E N -0.043 119.961 120.200 -0.327 0.000 2.028 166 E HA 0.216 4.792 4.350 0.377 0.000 0.191 166 E C 2.295 178.130 176.600 -1.276 0.000 0.988 166 E CA 1.730 57.695 56.400 -0.726 0.000 0.799 166 E CB -0.644 28.659 29.700 -0.663 0.000 0.755 166 E HN 1.072 nan 8.360 nan 0.000 0.447 167 F N 1.735 120.954 119.950 -1.219 0.000 2.120 167 F HA -0.062 4.690 4.527 0.375 0.000 0.300 167 F C 2.533 177.972 175.800 -0.601 0.000 1.095 167 F CA 2.280 59.644 58.000 -1.060 0.000 1.249 167 F CB -0.531 37.833 39.000 -1.061 0.000 0.995 167 F HN 0.256 nan 8.300 nan 0.000 0.480 168 G N -0.520 108.198 108.800 -0.136 0.000 2.470 168 G HA2 -0.270 3.916 3.960 0.377 0.000 0.220 168 G HA3 -0.270 3.916 3.960 0.377 0.000 0.220 168 G C 1.792 176.664 174.900 -0.047 0.000 1.121 168 G CA 0.655 45.858 45.100 0.171 0.000 0.766 168 G HN 0.360 nan 8.290 nan 0.000 0.553 169 R N -0.811 119.517 120.500 -0.287 0.000 2.090 169 R HA -0.039 4.527 4.340 0.377 0.000 0.228 169 R C 2.224 178.445 176.300 -0.130 0.000 1.110 169 R CA 1.154 57.112 56.100 -0.235 0.000 0.973 169 R CB -0.190 29.901 30.300 -0.348 0.000 0.869 169 R HN 0.471 nan 8.270 nan 0.000 0.440 170 W N 0.315 121.486 121.300 -0.215 0.000 2.409 170 W HA 0.065 4.951 4.660 0.377 0.000 0.299 170 W C 2.220 178.590 176.519 -0.249 0.000 1.203 170 W CA 0.319 57.509 57.345 -0.257 0.000 1.298 170 W CB -1.173 28.055 29.460 -0.387 0.000 1.127 170 W HN 0.094 nan 8.180 nan 0.000 0.528 171 S N 0.884 116.500 115.700 -0.140 0.000 2.365 171 S HA -0.192 4.505 4.470 0.377 0.000 0.225 171 S C 2.007 176.645 174.600 0.063 0.000 1.039 171 S CA 2.050 60.206 58.200 -0.073 0.000 1.033 171 S CB -0.724 62.452 63.200 -0.041 0.000 0.887 171 S HN 0.143 nan 8.310 nan 0.000 0.447 172 S N 0.977 116.719 115.700 0.070 0.000 2.383 172 S HA -0.167 4.529 4.470 0.377 0.000 0.229 172 S C 1.957 176.596 174.600 0.066 0.000 1.030 172 S CA 1.478 59.725 58.200 0.078 0.000 1.002 172 S CB -0.359 62.874 63.200 0.056 0.000 0.829 172 S HN 0.540 nan 8.310 nan 0.000 0.467 173 E N 1.412 121.653 120.200 0.067 0.000 2.106 173 E HA -0.021 4.555 4.350 0.377 0.000 0.192 173 E C 1.726 178.374 176.600 0.079 0.000 0.984 173 E CA 0.954 57.394 56.400 0.066 0.000 0.806 173 E CB -0.327 29.419 29.700 0.077 0.000 0.750 173 E HN 0.550 nan 8.360 nan 0.000 0.458 174 I N 0.420 121.054 120.570 0.107 0.000 2.614 174 I HA -0.208 4.189 4.170 0.377 0.000 0.258 174 I C 1.913 178.099 176.117 0.114 0.000 1.189 174 I CA 0.582 61.971 61.300 0.148 0.000 1.462 174 I CB -0.192 37.941 38.000 0.222 0.000 1.092 174 I HN 0.178 nan 8.210 nan 0.000 0.442 175 L N 0.706 121.987 121.223 0.097 0.000 2.275 175 L HA -0.028 4.538 4.340 0.377 0.000 0.215 175 L C 0.989 177.890 176.870 0.053 0.000 1.119 175 L CA 0.366 55.254 54.840 0.080 0.000 0.790 175 L CB -0.428 41.683 42.059 0.086 0.000 0.919 175 L HN 0.161 nan 8.230 nan 0.000 0.443 176 V N -2.259 117.680 119.914 0.042 0.000 2.539 176 V HA 0.395 4.741 4.120 0.377 0.000 0.292 176 V C -0.123 175.979 176.094 0.014 0.000 1.045 176 V CA -0.604 61.709 62.300 0.021 0.000 0.945 176 V CB 1.706 33.530 31.823 0.002 0.000 0.993 176 V HN 0.102 nan 8.190 nan 0.000 0.464 177 M N 4.178 123.784 119.600 0.011 0.000 2.065 177 M HA 0.451 5.157 4.480 0.377 0.000 0.308 177 M C -1.081 175.184 176.300 -0.058 0.000 0.939 177 M CA -0.099 55.182 55.300 -0.033 0.000 0.890 177 M CB 0.959 33.537 32.600 -0.036 0.000 1.383 177 M HN 0.816 nan 8.290 nan 0.000 0.381 178 D N 4.337 124.704 120.400 -0.055 0.000 2.440 178 D HA 0.341 5.207 4.640 0.377 0.000 0.239 178 D C -1.707 174.552 176.300 -0.067 0.000 1.084 178 D CA -1.958 52.007 54.000 -0.058 0.000 0.843 178 D CB 2.253 43.030 40.800 -0.039 0.000 1.097 178 D HN 0.170 nan 8.370 nan 0.000 0.531 179 P HA -0.205 nan 4.420 nan 0.000 0.220 179 P C 0.838 178.107 177.300 -0.053 0.000 1.144 179 P CA 1.089 64.139 63.100 -0.083 0.000 0.800 179 P CB 0.253 31.894 31.700 -0.098 0.000 0.772 180 E N 0.681 120.855 120.200 -0.042 0.000 2.274 180 E HA -0.113 4.463 4.350 0.377 0.000 0.194 180 E C 1.611 178.197 176.600 -0.024 0.000 0.996 180 E CA 0.501 56.883 56.400 -0.030 0.000 0.840 180 E CB -0.325 29.360 29.700 -0.026 0.000 0.772 180 E HN 0.230 nan 8.360 nan 0.000 0.491 181 R N 0.091 120.577 120.500 -0.023 0.000 2.507 181 R HA 0.357 4.923 4.340 0.377 0.000 0.298 181 R C 1.642 177.939 176.300 -0.006 0.000 0.999 181 R CA 0.378 56.471 56.100 -0.013 0.000 1.082 181 R CB 0.676 30.971 30.300 -0.009 0.000 1.246 181 R HN 0.178 nan 8.270 nan 0.000 0.553 182 A N 1.623 124.435 122.820 -0.013 0.000 1.948 182 A HA -0.265 4.282 4.320 0.377 0.000 0.220 182 A C 2.025 179.618 177.584 0.014 0.000 1.177 182 A CA 1.661 53.697 52.037 -0.001 0.000 0.636 182 A CB -0.220 18.769 19.000 -0.018 0.000 0.815 182 A HN 0.423 nan 8.150 nan 0.000 0.449 183 E N -0.861 119.339 120.200 -0.000 0.000 2.047 183 E HA -0.248 4.328 4.350 0.377 0.000 0.191 183 E C 2.191 178.784 176.600 -0.012 0.000 0.987 183 E CA 1.386 57.782 56.400 -0.006 0.000 0.799 183 E CB -0.086 29.607 29.700 -0.012 0.000 0.752 183 E HN 0.672 nan 8.360 nan 0.000 0.449 184 Q N 0.260 120.057 119.800 -0.006 0.000 2.124 184 Q HA -0.143 4.423 4.340 0.377 0.000 0.202 184 Q C 2.073 178.069 176.000 -0.007 0.000 0.977 184 Q CA 1.468 57.268 55.803 -0.006 0.000 0.850 184 Q CB -0.235 28.506 28.738 0.006 0.000 0.901 184 Q HN 0.144 nan 8.270 nan 0.000 0.429 185 R N -0.212 120.299 120.500 0.017 0.000 2.081 185 R HA -0.101 4.466 4.340 0.377 0.000 0.235 185 R C 2.162 178.459 176.300 -0.004 0.000 1.131 185 R CA 1.487 57.618 56.100 0.051 0.000 0.960 185 R CB -0.581 29.785 30.300 0.109 0.000 0.856 185 R HN 0.401 nan 8.270 nan 0.000 0.436 186 G N 0.008 108.805 108.800 -0.004 0.000 2.432 186 G HA2 -0.257 3.930 3.960 0.377 0.000 0.219 186 G HA3 -0.257 3.930 3.960 0.377 0.000 0.219 186 G C 1.188 175.961 174.900 -0.211 0.000 1.135 186 G CA 0.400 45.435 45.100 -0.108 0.000 0.767 186 G HN 0.407 nan 8.290 nan 0.000 0.550 187 Q N 0.102 119.816 119.800 -0.143 0.000 2.083 187 Q HA 0.095 4.661 4.340 0.377 0.000 0.198 187 Q C 3.014 178.859 176.000 -0.259 0.000 0.969 187 Q CA 1.026 56.729 55.803 -0.166 0.000 0.838 187 Q CB -0.214 28.465 28.738 -0.099 0.000 0.900 187 Q HN 0.458 nan 8.270 nan 0.000 0.436 188 A N 1.237 123.926 122.820 -0.218 0.000 1.972 188 A HA -0.103 4.443 4.320 0.377 0.000 0.219 188 A C 2.274 179.613 177.584 -0.408 0.000 1.169 188 A CA 1.542 53.403 52.037 -0.295 0.000 0.635 188 A CB -0.620 18.356 19.000 -0.040 0.000 0.810 188 A HN 0.382 nan 8.150 nan 0.000 0.446 189 A N -0.160 122.425 122.820 -0.392 0.000 1.930 189 A HA -0.112 4.434 4.320 0.377 0.000 0.217 189 A C 2.201 179.595 177.584 -0.317 0.000 1.175 189 A CA 1.631 53.393 52.037 -0.458 0.000 0.627 189 A CB -0.425 17.758 19.000 -1.363 0.000 0.815 189 A HN 0.584 nan 8.150 nan 0.000 0.443 190 R N -0.302 119.983 120.500 -0.358 0.000 2.115 190 R HA -0.105 4.462 4.340 0.377 0.000 0.230 190 R C 1.724 177.818 176.300 -0.343 0.000 1.111 190 R CA 1.443 57.383 56.100 -0.268 0.000 0.976 190 R CB -0.168 30.000 30.300 -0.220 0.000 0.870 190 R HN 0.437 nan 8.270 nan 0.000 0.445 191 E N 0.511 120.364 120.200 -0.577 0.000 2.077 191 E HA -0.154 4.422 4.350 0.377 0.000 0.193 191 E C 2.124 178.201 176.600 -0.872 0.000 0.989 191 E CA 1.700 57.528 56.400 -0.953 0.000 0.800 191 E CB -0.283 28.269 29.700 -1.913 0.000 0.746 191 E HN 0.431 nan 8.360 nan 0.000 0.452 192 V N -0.924 118.611 119.914 -0.631 0.000 2.427 192 V HA -0.161 4.185 4.120 0.377 0.000 0.248 192 V C 2.447 178.559 176.094 0.031 0.000 1.051 192 V CA 1.277 63.512 62.300 -0.107 0.000 1.048 192 V CB -0.984 30.835 31.823 -0.008 0.000 0.666 192 V HN -0.024 nan 8.190 nan 0.000 0.456 193 V N 1.869 121.734 119.914 -0.082 0.000 2.295 193 V HA -0.283 4.063 4.120 0.377 0.000 0.246 193 V C 2.551 178.536 176.094 -0.182 0.000 1.049 193 V CA 2.793 65.002 62.300 -0.152 0.000 1.024 193 V CB -1.287 30.446 31.823 -0.151 0.000 0.648 193 V HN 0.653 nan 8.190 nan 0.000 0.447 194 N N -0.636 117.974 118.700 -0.150 0.000 2.120 194 N HA -0.207 4.760 4.740 0.377 0.000 0.188 194 N C 1.841 177.338 175.510 -0.021 0.000 1.024 194 N CA 1.510 54.493 53.050 -0.111 0.000 0.852 194 N CB -0.246 38.176 38.487 -0.109 0.000 1.003 194 N HN 0.528 nan 8.380 nan 0.000 0.424 195 F N 1.892 121.798 119.950 -0.074 0.000 2.102 195 F HA -0.135 4.619 4.527 0.378 0.000 0.298 195 F C 1.991 177.779 175.800 -0.020 0.000 1.105 195 F CA 1.115 59.143 58.000 0.046 0.000 1.239 195 F CB -0.045 39.124 39.000 0.283 0.000 0.991 195 F HN -0.062 nan 8.300 nan 0.000 0.474 196 I N 0.598 121.183 120.570 0.024 0.000 2.179 196 I HA -0.286 4.110 4.170 0.377 0.000 0.242 196 I C 2.516 178.499 176.117 -0.224 0.000 1.088 196 I CA 1.352 62.571 61.300 -0.136 0.000 1.357 196 I CB -1.508 36.456 38.000 -0.061 0.000 1.051 196 I HN 0.281 nan 8.210 nan 0.000 0.409 197 L N 0.372 121.463 121.223 -0.219 0.000 2.042 197 L HA -0.267 4.300 4.340 0.377 0.000 0.210 197 L C 2.148 178.908 176.870 -0.183 0.000 1.076 197 L CA 1.612 56.327 54.840 -0.209 0.000 0.749 197 L CB -0.644 41.279 42.059 -0.227 0.000 0.893 197 L HN 0.208 nan 8.230 nan 0.000 0.432 198 D N -0.448 119.828 120.400 -0.206 0.000 2.144 198 D HA -0.167 4.700 4.640 0.377 0.000 0.200 198 D C 1.925 178.075 176.300 -0.251 0.000 0.978 198 D CA 0.765 54.645 54.000 -0.200 0.000 0.833 198 D CB -0.062 40.627 40.800 -0.185 0.000 0.961 198 D HN 0.094 nan 8.370 nan 0.000 0.470 199 L N 0.235 121.229 121.223 -0.382 0.000 2.017 199 L HA -0.113 4.453 4.340 0.377 0.000 0.208 199 L C 2.008 178.748 176.870 -0.217 0.000 1.073 199 L CA 1.386 56.004 54.840 -0.369 0.000 0.745 199 L CB -0.481 41.261 42.059 -0.528 0.000 0.894 199 L HN -0.071 nan 8.230 nan 0.000 0.432 200 V N -0.121 119.682 119.914 -0.186 0.000 2.295 200 V HA -0.302 4.045 4.120 0.377 0.000 0.246 200 V C 2.624 178.660 176.094 -0.098 0.000 1.049 200 V CA 2.091 64.317 62.300 -0.122 0.000 1.024 200 V CB -0.685 31.077 31.823 -0.101 0.000 0.648 200 V HN 0.581 nan 8.190 nan 0.000 0.447 201 E N 0.084 120.224 120.200 -0.101 0.000 2.085 201 E HA -0.286 4.290 4.350 0.377 0.000 0.194 201 E C 2.462 179.019 176.600 -0.072 0.000 0.994 201 E CA 1.522 57.877 56.400 -0.076 0.000 0.801 201 E CB -0.088 29.567 29.700 -0.074 0.000 0.743 201 E HN 0.475 nan 8.360 nan 0.000 0.453 202 R N 0.219 120.664 120.500 -0.091 0.000 2.096 202 R HA -0.154 4.412 4.340 0.377 0.000 0.235 202 R C 2.386 178.646 176.300 -0.067 0.000 1.127 202 R CA 1.413 57.465 56.100 -0.079 0.000 0.968 202 R CB -0.060 30.181 30.300 -0.098 0.000 0.861 202 R HN -0.079 nan 8.270 nan 0.000 0.440 203 R N 0.858 121.312 120.500 -0.076 0.000 2.092 203 R HA 0.007 4.573 4.340 0.377 0.000 0.231 203 R C 2.045 178.317 176.300 -0.046 0.000 1.119 203 R CA 1.522 57.586 56.100 -0.061 0.000 0.970 203 R CB -0.245 30.014 30.300 -0.068 0.000 0.864 203 R HN 0.238 nan 8.270 nan 0.000 0.440 204 R N -1.261 119.212 120.500 -0.045 0.000 2.120 204 R HA -0.045 4.521 4.340 0.377 0.000 0.234 204 R C 1.839 178.122 176.300 -0.029 0.000 1.123 204 R CA 1.850 57.929 56.100 -0.034 0.000 0.975 204 R CB -0.238 30.043 30.300 -0.033 0.000 0.866 204 R HN 0.205 nan 8.270 nan 0.000 0.446 205 T N -0.104 114.430 114.554 -0.032 0.000 2.942 205 T HA -0.035 4.542 4.350 0.377 0.000 0.265 205 T C 0.746 175.432 174.700 -0.024 0.000 1.062 205 T CA 0.842 62.926 62.100 -0.027 0.000 1.139 205 T CB 0.187 69.038 68.868 -0.029 0.000 0.883 205 T HN 0.026 nan 8.240 nan 0.000 0.468 206 E N 1.731 121.914 120.200 -0.027 0.000 3.037 206 E HA 0.299 4.875 4.350 0.377 0.000 0.220 206 E C -2.839 173.747 176.600 -0.023 0.000 1.142 206 E CA -2.447 53.939 56.400 -0.023 0.000 0.888 206 E CB 1.024 30.709 29.700 -0.024 0.000 1.329 206 E HN 0.191 nan 8.360 nan 0.000 0.409 207 P HA 0.188 nan 4.420 nan 0.000 0.268 207 P C 0.018 177.308 177.300 -0.015 0.000 1.208 207 P CA 0.118 63.207 63.100 -0.018 0.000 0.777 207 P CB 1.024 32.715 31.700 -0.014 0.000 0.875 208 G N 0.481 109.273 108.800 -0.015 0.000 2.911 208 G HA2 0.338 4.524 3.960 0.377 0.000 0.299 208 G HA3 0.338 4.524 3.960 0.377 0.000 0.299 208 G C -0.712 174.184 174.900 -0.007 0.000 1.283 208 G CA -0.517 44.576 45.100 -0.011 0.000 0.805 208 G HN 0.483 nan 8.290 nan 0.000 0.548 209 D N -0.416 119.982 120.400 -0.004 0.000 2.368 209 D HA 0.081 4.947 4.640 0.377 0.000 0.218 209 D C 0.137 176.438 176.300 0.001 0.000 1.112 209 D CA -0.103 53.897 54.000 0.000 0.000 0.834 209 D CB -0.183 40.620 40.800 0.004 0.000 0.953 209 D HN 0.500 nan 8.370 nan 0.000 0.505 210 D N -0.407 119.989 120.400 -0.006 0.000 2.398 210 D HA 0.036 4.902 4.640 0.377 0.000 0.247 210 D C 1.465 177.756 176.300 -0.014 0.000 1.227 210 D CA -0.802 53.193 54.000 -0.010 0.000 0.980 210 D CB 1.285 42.074 40.800 -0.019 0.000 1.106 210 D HN -0.108 nan 8.370 nan 0.000 0.493 211 L N 0.501 121.709 121.223 -0.024 0.000 2.046 211 L HA -0.037 4.529 4.340 0.377 0.000 0.208 211 L C 1.820 178.661 176.870 -0.049 0.000 1.077 211 L CA 1.384 56.202 54.840 -0.038 0.000 0.747 211 L CB -0.894 41.113 42.059 -0.086 0.000 0.896 211 L HN 0.648 nan 8.230 nan 0.000 0.432 212 L N -1.055 120.133 121.223 -0.058 0.000 2.046 212 L HA -0.157 4.409 4.340 0.377 0.000 0.208 212 L C 2.487 179.332 176.870 -0.041 0.000 1.077 212 L CA 1.968 56.773 54.840 -0.058 0.000 0.747 212 L CB -0.881 41.137 42.059 -0.068 0.000 0.896 212 L HN 0.302 nan 8.230 nan 0.000 0.432 213 S N -0.396 115.284 115.700 -0.034 0.000 2.368 213 S HA -0.134 4.562 4.470 0.377 0.000 0.225 213 S C 2.079 176.670 174.600 -0.016 0.000 1.030 213 S CA 1.087 59.272 58.200 -0.025 0.000 0.999 213 S CB -0.523 62.665 63.200 -0.020 0.000 0.844 213 S HN 0.661 nan 8.310 nan 0.000 0.459 214 A N 1.345 124.158 122.820 -0.012 0.000 1.898 214 A HA 0.034 4.581 4.320 0.377 0.000 0.216 214 A C 2.062 179.645 177.584 -0.002 0.000 1.181 214 A CA 1.038 53.074 52.037 -0.002 0.000 0.620 214 A CB -0.678 18.328 19.000 0.008 0.000 0.819 214 A HN 0.458 nan 8.150 nan 0.000 0.442 215 L N -0.599 120.618 121.223 -0.010 0.000 2.201 215 L HA -0.131 4.436 4.340 0.377 0.000 0.212 215 L C 2.313 179.177 176.870 -0.009 0.000 1.105 215 L CA 0.854 55.689 54.840 -0.008 0.000 0.775 215 L CB -0.436 41.611 42.059 -0.021 0.000 0.913 215 L HN 0.386 nan 8.230 nan 0.000 0.440 216 I N -0.274 120.288 120.570 -0.014 0.000 2.394 216 I HA -0.241 4.156 4.170 0.377 0.000 0.251 216 I C 2.602 178.714 176.117 -0.008 0.000 1.136 216 I CA 1.108 62.400 61.300 -0.013 0.000 1.425 216 I CB -0.149 37.840 38.000 -0.019 0.000 1.079 216 I HN 0.281 nan 8.210 nan 0.000 0.425 217 R N -0.216 120.281 120.500 -0.005 0.000 2.397 217 R HA 0.297 4.864 4.340 0.377 0.000 0.241 217 R C 0.456 176.756 176.300 0.001 0.000 0.914 217 R CA -0.278 55.821 56.100 -0.003 0.000 1.071 217 R CB -1.718 28.580 30.300 -0.003 0.000 1.116 217 R HN 0.120 nan 8.270 nan 0.000 0.524 218 V N 3.066 122.981 119.914 0.003 0.000 2.673 218 V HA 0.266 4.612 4.120 0.377 0.000 0.303 218 V C -0.317 175.780 176.094 0.005 0.000 1.046 218 V CA 0.481 62.785 62.300 0.006 0.000 1.126 218 V CB 0.804 32.633 31.823 0.011 0.000 0.934 218 V HN 0.867 nan 8.190 nan 0.000 0.487 219 Q N 4.663 124.466 119.800 0.005 0.000 2.435 219 Q HA 0.551 5.117 4.340 0.377 0.000 0.282 219 Q C -1.723 174.278 176.000 0.003 0.000 1.020 219 Q CA -0.890 54.915 55.803 0.003 0.000 0.820 219 Q CB 2.263 31.002 28.738 0.002 0.000 1.436 219 Q HN 0.675 nan 8.270 nan 0.000 0.395 220 D N 0.685 121.086 120.400 0.002 0.000 2.738 220 D HA 0.150 5.016 4.640 0.377 0.000 0.237 220 D C -0.219 176.082 176.300 0.001 0.000 1.123 220 D CA -0.360 53.641 54.000 0.001 0.000 0.856 220 D CB 2.141 42.942 40.800 0.000 0.000 1.552 220 D HN 0.649 nan 8.370 nan 0.000 0.480 221 D N 1.629 122.029 120.400 0.001 0.000 2.126 221 D HA -0.182 4.684 4.640 0.377 0.000 0.190 221 D C 0.916 177.216 176.300 0.000 0.000 1.001 221 D CA 1.493 55.493 54.000 0.001 0.000 0.841 221 D CB 0.406 41.206 40.800 0.000 0.000 0.949 221 D HN 0.550 nan 8.370 nan 0.000 0.446 222 D N 0.090 120.490 120.400 0.000 0.000 2.201 222 D HA -0.058 4.808 4.640 0.377 0.000 0.209 222 D C 1.169 177.469 176.300 0.000 0.000 0.961 222 D CA 0.508 54.509 54.000 0.000 0.000 0.861 222 D CB -0.080 40.720 40.800 0.000 0.000 0.997 222 D HN 0.109 nan 8.370 nan 0.000 0.486 223 D N 0.271 120.671 120.400 -0.001 0.000 2.349 223 D HA 0.138 5.004 4.640 0.377 0.000 0.215 223 D C 1.531 177.831 176.300 0.000 0.000 1.016 223 D CA 0.584 54.584 54.000 -0.001 0.000 0.870 223 D CB 0.696 41.494 40.800 -0.004 0.000 0.917 223 D HN 0.225 nan 8.370 nan 0.000 0.524 224 G N 1.610 110.410 108.800 0.001 0.000 2.550 224 G HA2 -0.305 3.882 3.960 0.377 0.000 0.277 224 G HA3 -0.305 3.882 3.960 0.377 0.000 0.277 224 G C 0.135 175.036 174.900 0.001 0.000 1.190 224 G CA 0.406 45.507 45.100 0.001 0.000 0.971 224 G HN 0.480 nan 8.290 nan 0.000 0.559 225 R N -0.972 119.529 120.500 0.002 0.000 2.869 225 R HA 0.732 5.298 4.340 0.377 0.000 0.263 225 R C -0.467 175.835 176.300 0.004 0.000 1.066 225 R CA -1.166 54.936 56.100 0.003 0.000 0.960 225 R CB 0.880 31.181 30.300 0.002 0.000 1.221 225 R HN 0.605 nan 8.270 nan 0.000 0.474 226 L N 2.180 123.406 121.223 0.005 0.000 2.416 226 L HA 0.156 4.722 4.340 0.377 0.000 0.272 226 L C 0.933 177.808 176.870 0.007 0.000 1.161 226 L CA -0.317 54.527 54.840 0.007 0.000 0.845 226 L CB 1.106 43.170 42.059 0.008 0.000 1.119 226 L HN 0.852 nan 8.230 nan 0.000 0.464 227 S N 2.229 117.935 115.700 0.009 0.000 2.634 227 S HA 0.337 5.034 4.470 0.377 0.000 0.261 227 S C 1.171 175.780 174.600 0.016 0.000 1.271 227 S CA -0.175 58.031 58.200 0.010 0.000 0.985 227 S CB 1.460 64.664 63.200 0.007 0.000 0.968 227 S HN 0.683 nan 8.310 nan 0.000 0.568 228 A N 0.765 123.597 122.820 0.019 0.000 1.908 228 A HA -0.093 4.454 4.320 0.377 0.000 0.218 228 A C 1.720 179.340 177.584 0.060 0.000 1.181 228 A CA 1.971 54.027 52.037 0.031 0.000 0.627 228 A CB -1.313 17.707 19.000 0.033 0.000 0.818 228 A HN 0.869 nan 8.150 nan 0.000 0.445 229 D N -0.522 119.914 120.400 0.059 0.000 2.117 229 D HA -0.070 4.796 4.640 0.377 0.000 0.198 229 D C 1.998 178.341 176.300 0.071 0.000 0.982 229 D CA 1.341 55.388 54.000 0.079 0.000 0.828 229 D CB -0.267 40.526 40.800 -0.012 0.000 0.967 229 D HN 0.645 nan 8.370 nan 0.000 0.464 230 E N 0.087 120.310 120.200 0.039 0.000 2.072 230 E HA -0.102 4.475 4.350 0.377 0.000 0.191 230 E C 2.197 178.820 176.600 0.038 0.000 0.985 230 E CA 0.260 56.682 56.400 0.037 0.000 0.801 230 E CB -0.026 29.689 29.700 0.025 0.000 0.750 230 E HN 0.234 nan 8.360 nan 0.000 0.452 231 L N 0.741 121.982 121.223 0.031 0.000 1.994 231 L HA -0.208 4.358 4.340 0.377 0.000 0.208 231 L C 2.443 179.322 176.870 0.015 0.000 1.071 231 L CA 1.428 56.277 54.840 0.015 0.000 0.745 231 L CB -0.380 41.683 42.059 0.005 0.000 0.892 231 L HN 0.218 nan 8.230 nan 0.000 0.431 232 T N -1.558 113.020 114.554 0.040 0.000 2.684 232 T HA -0.225 4.352 4.350 0.377 0.000 0.267 232 T C 2.048 176.774 174.700 0.043 0.000 1.036 232 T CA 1.783 63.903 62.100 0.034 0.000 1.148 232 T CB -0.215 68.708 68.868 0.092 0.000 0.863 232 T HN 0.304 nan 8.240 nan 0.000 0.436 233 S N 0.302 116.061 115.700 0.098 0.000 2.383 233 S HA 0.002 4.698 4.470 0.377 0.000 0.227 233 S C 2.036 176.652 174.600 0.027 0.000 1.026 233 S CA 0.704 58.948 58.200 0.074 0.000 0.981 233 S CB -0.464 62.795 63.200 0.098 0.000 0.818 233 S HN 0.441 nan 8.310 nan 0.000 0.472 234 I N 1.410 121.997 120.570 0.029 0.000 2.252 234 I HA -0.137 4.259 4.170 0.377 0.000 0.245 234 I C 2.758 178.866 176.117 -0.014 0.000 1.102 234 I CA 1.069 62.380 61.300 0.019 0.000 1.385 234 I CB -0.509 37.501 38.000 0.017 0.000 1.064 234 I HN 0.351 nan 8.210 nan 0.000 0.414 235 A N 0.843 123.645 122.820 -0.030 0.000 1.902 235 A HA -0.214 4.333 4.320 0.377 0.000 0.217 235 A C 2.371 179.926 177.584 -0.048 0.000 1.181 235 A CA 1.467 53.471 52.037 -0.055 0.000 0.623 235 A CB -0.885 18.076 19.000 -0.066 0.000 0.818 235 A HN 0.447 nan 8.150 nan 0.000 0.443 236 L N -0.412 120.781 121.223 -0.051 0.000 2.012 236 L HA -0.162 4.405 4.340 0.377 0.000 0.210 236 L C 2.417 179.266 176.870 -0.035 0.000 1.073 236 L CA 1.730 56.531 54.840 -0.066 0.000 0.748 236 L CB -0.243 41.704 42.059 -0.187 0.000 0.891 236 L HN 0.206 nan 8.230 nan 0.000 0.431 237 V N 0.038 119.937 119.914 -0.026 0.000 2.490 237 V HA -0.287 4.059 4.120 0.377 0.000 0.250 237 V C 2.359 178.495 176.094 0.069 0.000 1.061 237 V CA 1.762 64.086 62.300 0.041 0.000 1.064 237 V CB -0.209 31.656 31.823 0.071 0.000 0.670 237 V HN 0.409 nan 8.190 nan 0.000 0.461 238 L N -1.238 119.999 121.223 0.023 0.000 2.072 238 L HA -0.124 4.442 4.340 0.377 0.000 0.205 238 L C 2.363 179.257 176.870 0.039 0.000 1.079 238 L CA 1.017 55.856 54.840 -0.002 0.000 0.752 238 L CB -0.487 41.501 42.059 -0.118 0.000 0.906 238 L HN 0.328 nan 8.230 nan 0.000 0.436 239 L N -0.377 120.864 121.223 0.030 0.000 2.093 239 L HA -0.181 4.385 4.340 0.377 0.000 0.208 239 L C 2.286 179.291 176.870 0.225 0.000 1.085 239 L CA 1.495 56.367 54.840 0.053 0.000 0.755 239 L CB -0.394 41.571 42.059 -0.156 0.000 0.904 239 L HN 0.068 nan 8.230 nan 0.000 0.435 240 L N -0.393 120.977 121.223 0.244 0.000 2.017 240 L HA -0.131 4.435 4.340 0.377 0.000 0.208 240 L C 2.555 179.596 176.870 0.286 0.000 1.073 240 L CA 2.045 57.074 54.840 0.315 0.000 0.745 240 L CB -0.970 41.233 42.059 0.238 0.000 0.894 240 L HN 0.308 nan 8.230 nan 0.000 0.432 241 A N -0.928 122.023 122.820 0.217 0.000 1.902 241 A HA -0.101 4.445 4.320 0.377 0.000 0.217 241 A C 2.323 180.026 177.584 0.199 0.000 1.181 241 A CA 1.571 53.727 52.037 0.197 0.000 0.623 241 A CB -1.476 17.629 19.000 0.174 0.000 0.818 241 A HN 0.497 nan 8.150 nan 0.000 0.443 242 G N -2.005 106.916 108.800 0.202 0.000 2.443 242 G HA2 -0.116 4.071 3.960 0.377 0.000 0.219 242 G HA3 -0.116 4.071 3.960 0.377 0.000 0.219 242 G C 1.257 176.251 174.900 0.157 0.000 1.131 242 G CA 0.899 46.097 45.100 0.163 0.000 0.775 242 G HN 0.410 nan 8.290 nan 0.000 0.547 243 F N 0.338 120.330 119.950 0.071 0.000 2.512 243 F HA 0.212 4.966 4.527 0.379 0.000 0.296 243 F C 2.396 178.207 175.800 0.018 0.000 1.110 243 F CA 0.891 58.919 58.000 0.045 0.000 1.446 243 F CB 0.575 39.692 39.000 0.195 0.000 1.092 243 F HN 0.089 nan 8.300 nan 0.000 0.554 244 E N -1.645 118.694 120.200 0.231 0.000 2.467 244 E HA 0.035 4.612 4.350 0.377 0.000 0.213 244 E C 2.147 178.828 176.600 0.136 0.000 0.823 244 E CA 0.933 57.438 56.400 0.175 0.000 1.233 244 E CB -0.256 29.566 29.700 0.203 0.000 1.233 244 E HN 0.284 nan 8.360 nan 0.000 0.585 245 S N 1.007 116.789 115.700 0.138 0.000 2.345 245 S HA -0.065 4.632 4.470 0.377 0.000 0.220 245 S C 2.179 176.845 174.600 0.111 0.000 1.031 245 S CA 1.519 59.797 58.200 0.130 0.000 0.996 245 S CB -0.352 62.940 63.200 0.152 0.000 0.882 245 S HN 0.002 nan 8.310 nan 0.000 0.445 246 S N 1.237 116.992 115.700 0.091 0.000 2.453 246 S HA 0.069 4.765 4.470 0.377 0.000 0.231 246 S C 1.857 176.483 174.600 0.042 0.000 1.005 246 S CA 0.860 59.102 58.200 0.070 0.000 0.949 246 S CB -0.467 62.760 63.200 0.044 0.000 0.774 246 S HN 0.421 nan 8.310 nan 0.000 0.510 247 V N 1.521 121.455 119.914 0.032 0.000 2.343 247 V HA -0.157 4.189 4.120 0.377 0.000 0.247 247 V C 2.390 178.533 176.094 0.082 0.000 1.051 247 V CA 1.823 64.147 62.300 0.041 0.000 1.036 247 V CB -0.906 30.966 31.823 0.082 0.000 0.654 247 V HN 0.425 nan 8.190 nan 0.000 0.451 248 S N 0.133 115.894 115.700 0.102 0.000 2.356 248 S HA -0.175 4.521 4.470 0.377 0.000 0.223 248 S C 1.906 176.583 174.600 0.129 0.000 1.032 248 S CA 1.760 60.033 58.200 0.122 0.000 1.005 248 S CB -0.453 62.827 63.200 0.134 0.000 0.867 248 S HN 0.458 nan 8.310 nan 0.000 0.449 249 L N 2.119 123.411 121.223 0.116 0.000 2.012 249 L HA -0.058 4.509 4.340 0.377 0.000 0.210 249 L C 1.908 178.859 176.870 0.136 0.000 1.073 249 L CA 1.702 56.615 54.840 0.122 0.000 0.748 249 L CB -0.671 41.455 42.059 0.112 0.000 0.891 249 L HN 0.309 nan 8.230 nan 0.000 0.431 250 I N -0.702 119.936 120.570 0.113 0.000 2.202 250 I HA -0.180 4.216 4.170 0.377 0.000 0.242 250 I C 2.483 178.695 176.117 0.158 0.000 1.091 250 I CA 1.228 62.605 61.300 0.128 0.000 1.368 250 I CB -1.185 36.844 38.000 0.048 0.000 1.058 250 I HN 0.425 nan 8.210 nan 0.000 0.410 251 G N 1.282 110.156 108.800 0.123 0.000 2.404 251 G HA2 -0.173 4.013 3.960 0.377 0.000 0.215 251 G HA3 -0.173 4.013 3.960 0.377 0.000 0.215 251 G C 1.713 176.693 174.900 0.133 0.000 1.174 251 G CA 0.548 45.713 45.100 0.108 0.000 0.780 251 G HN 0.283 nan 8.290 nan 0.000 0.537 252 I N 1.300 121.963 120.570 0.155 0.000 2.226 252 I HA -0.081 4.315 4.170 0.377 0.000 0.245 252 I C 3.067 179.343 176.117 0.266 0.000 1.100 252 I CA 0.950 62.393 61.300 0.238 0.000 1.374 252 I CB -0.415 37.769 38.000 0.307 0.000 1.057 252 I HN 0.255 nan 8.210 nan 0.000 0.413 253 G N 0.207 109.139 108.800 0.221 0.000 2.418 253 G HA2 -0.225 3.961 3.960 0.377 0.000 0.217 253 G HA3 -0.225 3.961 3.960 0.377 0.000 0.217 253 G C 1.656 176.709 174.900 0.255 0.000 1.158 253 G CA 1.415 46.644 45.100 0.214 0.000 0.771 253 G HN 0.282 nan 8.290 nan 0.000 0.545 254 T N -0.187 114.551 114.554 0.306 0.000 2.708 254 T HA -0.166 4.410 4.350 0.377 0.000 0.266 254 T C 1.976 176.864 174.700 0.313 0.000 1.037 254 T CA 1.319 63.653 62.100 0.390 0.000 1.146 254 T CB -0.369 68.654 68.868 0.259 0.000 0.865 254 T HN 0.402 nan 8.240 nan 0.000 0.435 255 Y N 1.586 121.956 120.300 0.116 0.000 2.224 255 Y HA -0.062 4.701 4.550 0.356 0.000 0.289 255 Y C 1.923 177.873 175.900 0.083 0.000 1.146 255 Y CA 1.083 59.224 58.100 0.068 0.000 1.182 255 Y CB -0.432 38.026 38.460 -0.003 0.000 0.983 255 Y HN 0.127 nan 8.280 nan 0.000 0.524 256 L N -0.530 120.707 121.223 0.024 0.000 2.044 256 L HA -0.198 4.369 4.340 0.377 0.000 0.205 256 L C 2.375 179.130 176.870 -0.192 0.000 1.075 256 L CA 1.077 55.763 54.840 -0.257 0.000 0.747 256 L CB -0.527 41.162 42.059 -0.616 0.000 0.903 256 L HN 0.271 nan 8.230 nan 0.000 0.435 257 L N -0.848 120.336 121.223 -0.066 0.000 2.201 257 L HA -0.202 4.365 4.340 0.377 0.000 0.212 257 L C 2.302 179.172 176.870 -0.001 0.000 1.105 257 L CA 0.468 55.287 54.840 -0.034 0.000 0.775 257 L CB -0.238 41.666 42.059 -0.259 0.000 0.913 257 L HN 0.257 nan 8.230 nan 0.000 0.440 258 L N -0.475 120.775 121.223 0.046 0.000 2.313 258 L HA -0.059 4.508 4.340 0.377 0.000 0.214 258 L C 2.284 179.098 176.870 -0.094 0.000 1.119 258 L CA 1.687 56.552 54.840 0.042 0.000 0.809 258 L CB -0.556 41.543 42.059 0.067 0.000 0.933 258 L HN 0.325 nan 8.230 nan 0.000 0.449 259 T N -4.857 109.577 114.554 -0.201 0.000 3.105 259 T HA 0.164 4.740 4.350 0.377 0.000 0.253 259 T C 0.514 174.923 174.700 -0.485 0.000 1.047 259 T CA -0.053 61.843 62.100 -0.340 0.000 0.944 259 T CB -0.314 68.229 68.868 -0.541 0.000 1.016 259 T HN 0.242 nan 8.240 nan 0.000 0.544 260 H N 0.864 119.872 119.070 -0.103 0.000 2.439 260 H HA 0.237 5.041 4.556 0.412 0.000 0.228 260 H C -2.352 172.970 175.328 -0.010 0.000 1.423 260 H CA -1.550 54.485 56.048 -0.021 0.000 1.386 260 H CB 1.510 31.322 29.762 0.083 0.000 1.641 260 H HN 0.126 nan 8.280 nan 0.000 0.508 261 P HA -0.260 nan 4.420 nan 0.000 0.217 261 P C 1.247 178.558 177.300 0.020 0.000 1.158 261 P CA 2.058 65.165 63.100 0.012 0.000 0.887 261 P CB 0.322 32.017 31.700 -0.007 0.000 0.792 262 D N -1.146 119.271 120.400 0.028 0.000 2.104 262 D HA -0.230 4.637 4.640 0.377 0.000 0.194 262 D C 2.006 178.312 176.300 0.009 0.000 0.994 262 D CA 1.185 55.195 54.000 0.016 0.000 0.830 262 D CB -1.176 39.635 40.800 0.018 0.000 0.959 262 D HN 0.087 nan 8.370 nan 0.000 0.452 263 Q N -0.595 119.231 119.800 0.043 0.000 2.124 263 Q HA -0.019 4.547 4.340 0.377 0.000 0.202 263 Q C 1.930 177.914 176.000 -0.026 0.000 0.977 263 Q CA 0.690 56.496 55.803 0.004 0.000 0.850 263 Q CB -0.450 28.342 28.738 0.090 0.000 0.901 263 Q HN 0.384 nan 8.270 nan 0.000 0.429 264 L N -0.067 121.143 121.223 -0.023 0.000 2.046 264 L HA -0.056 4.511 4.340 0.377 0.000 0.208 264 L C 1.939 178.757 176.870 -0.085 0.000 1.077 264 L CA 2.168 56.938 54.840 -0.116 0.000 0.747 264 L CB -1.155 40.823 42.059 -0.134 0.000 0.896 264 L HN 0.199 nan 8.230 nan 0.000 0.432 265 A N -0.357 122.439 122.820 -0.041 0.000 1.883 265 A HA -0.195 4.351 4.320 0.377 0.000 0.217 265 A C 2.165 179.729 177.584 -0.032 0.000 1.186 265 A CA 1.946 53.968 52.037 -0.026 0.000 0.624 265 A CB -0.892 18.100 19.000 -0.014 0.000 0.822 265 A HN 0.433 nan 8.150 nan 0.000 0.444 266 L N -0.130 121.068 121.223 -0.041 0.000 2.013 266 L HA -0.194 4.372 4.340 0.377 0.000 0.212 266 L C 2.716 179.560 176.870 -0.044 0.000 1.073 266 L CA 1.908 56.721 54.840 -0.045 0.000 0.753 266 L CB -1.580 40.442 42.059 -0.062 0.000 0.890 266 L HN 0.312 nan 8.230 nan 0.000 0.432 267 V N -0.363 119.515 119.914 -0.060 0.000 2.261 267 V HA -0.269 4.077 4.120 0.377 0.000 0.246 267 V C 2.667 178.743 176.094 -0.030 0.000 1.047 267 V CA 1.585 63.852 62.300 -0.055 0.000 1.015 267 V CB -0.709 31.056 31.823 -0.096 0.000 0.642 267 V HN 0.401 nan 8.190 nan 0.000 0.446 268 R N 0.113 120.594 120.500 -0.032 0.000 2.081 268 R HA -0.175 4.392 4.340 0.377 0.000 0.235 268 R C 2.716 179.017 176.300 0.002 0.000 1.131 268 R CA 2.088 58.188 56.100 -0.000 0.000 0.960 268 R CB -0.561 29.744 30.300 0.008 0.000 0.856 268 R HN 0.601 nan 8.270 nan 0.000 0.436 269 R N 1.420 121.916 120.500 -0.006 0.000 2.073 269 R HA -0.100 4.466 4.340 0.377 0.000 0.234 269 R C 0.623 176.921 176.300 -0.004 0.000 1.134 269 R CA 1.845 57.943 56.100 -0.005 0.000 0.952 269 R CB -0.873 29.422 30.300 -0.009 0.000 0.850 269 R HN 0.268 nan 8.270 nan 0.000 0.433 270 D N -1.120 119.275 120.400 -0.008 0.000 2.471 270 D HA 0.292 5.158 4.640 0.377 0.000 0.245 270 D C -1.901 174.398 176.300 -0.002 0.000 1.116 270 D CA -2.393 51.604 54.000 -0.005 0.000 0.853 270 D CB 2.191 42.986 40.800 -0.010 0.000 1.123 270 D HN 0.021 nan 8.370 nan 0.000 0.540 271 P HA -0.086 nan 4.420 nan 0.000 0.221 271 P C 0.946 178.255 177.300 0.015 0.000 1.150 271 P CA 0.483 63.592 63.100 0.015 0.000 0.800 271 P CB 0.374 32.086 31.700 0.020 0.000 0.787 272 S N 0.088 115.794 115.700 0.011 0.000 2.500 272 S HA 0.018 4.715 4.470 0.377 0.000 0.239 272 S C 1.909 176.514 174.600 0.008 0.000 0.989 272 S CA 0.940 59.147 58.200 0.012 0.000 0.951 272 S CB -0.628 62.577 63.200 0.008 0.000 0.759 272 S HN 0.236 nan 8.310 nan 0.000 0.523 273 A N 0.320 123.140 122.820 -0.000 0.000 2.251 273 A HA 0.283 4.829 4.320 0.377 0.000 0.209 273 A C 1.734 179.314 177.584 -0.008 0.000 1.187 273 A CA 0.058 52.088 52.037 -0.012 0.000 0.823 273 A CB -0.222 18.760 19.000 -0.030 0.000 0.846 273 A HN 0.406 nan 8.150 nan 0.000 0.486 274 L N 0.523 121.753 121.223 0.012 0.000 2.044 274 L HA 0.081 4.647 4.340 0.377 0.000 0.205 274 L C -0.896 176.002 176.870 0.046 0.000 1.075 274 L CA 1.993 56.851 54.840 0.030 0.000 0.747 274 L CB -1.018 41.070 42.059 0.048 0.000 0.903 274 L HN 0.103 nan 8.230 nan 0.000 0.435 275 P HA -0.166 nan 4.420 nan 0.000 0.216 275 P C 1.092 178.435 177.300 0.072 0.000 1.150 275 P CA 1.680 64.821 63.100 0.069 0.000 0.843 275 P CB -0.063 31.674 31.700 0.062 0.000 0.787 276 N N -1.048 117.678 118.700 0.043 0.000 2.354 276 N HA -0.044 4.922 4.740 0.377 0.000 0.179 276 N C 1.554 177.065 175.510 0.002 0.000 1.021 276 N CA 0.900 53.969 53.050 0.032 0.000 0.887 276 N CB -0.580 37.911 38.487 0.006 0.000 0.974 276 N HN -0.073 nan 8.380 nan 0.000 0.437 277 A N -0.197 122.618 122.820 -0.008 0.000 1.930 277 A HA -0.057 4.489 4.320 0.377 0.000 0.217 277 A C 2.235 179.848 177.584 0.050 0.000 1.175 277 A CA 1.343 53.365 52.037 -0.026 0.000 0.627 277 A CB -0.763 18.231 19.000 -0.010 0.000 0.815 277 A HN 0.154 nan 8.150 nan 0.000 0.443 278 V N 0.372 120.335 119.914 0.081 0.000 2.343 278 V HA -0.216 4.130 4.120 0.377 0.000 0.247 278 V C 2.515 178.664 176.094 0.092 0.000 1.051 278 V CA 2.061 64.428 62.300 0.113 0.000 1.036 278 V CB -0.732 31.173 31.823 0.137 0.000 0.654 278 V HN 0.521 nan 8.190 nan 0.000 0.451 279 E N 0.063 120.321 120.200 0.096 0.000 2.077 279 E HA -0.245 4.331 4.350 0.377 0.000 0.193 279 E C 2.239 178.807 176.600 -0.052 0.000 0.989 279 E CA 1.431 57.882 56.400 0.086 0.000 0.800 279 E CB -0.153 29.661 29.700 0.190 0.000 0.746 279 E HN 0.661 nan 8.360 nan 0.000 0.452 280 E N 1.043 121.222 120.200 -0.035 0.000 2.150 280 E HA -0.084 4.492 4.350 0.377 0.000 0.193 280 E C 2.022 178.657 176.600 0.059 0.000 0.985 280 E CA 0.586 56.937 56.400 -0.083 0.000 0.814 280 E CB -0.280 29.280 29.700 -0.234 0.000 0.752 280 E HN 0.221 nan 8.360 nan 0.000 0.466 281 I N 0.087 120.753 120.570 0.161 0.000 2.226 281 I HA -0.264 4.133 4.170 0.377 0.000 0.245 281 I C 2.222 178.397 176.117 0.097 0.000 1.100 281 I CA 0.905 62.358 61.300 0.255 0.000 1.374 281 I CB -0.190 37.940 38.000 0.217 0.000 1.057 281 I HN 0.164 nan 8.210 nan 0.000 0.413 282 L N -0.067 121.123 121.223 -0.055 0.000 2.093 282 L HA -0.184 4.382 4.340 0.377 0.000 0.208 282 L C 2.754 179.445 176.870 -0.298 0.000 1.085 282 L CA 0.907 55.619 54.840 -0.212 0.000 0.755 282 L CB -0.561 41.259 42.059 -0.398 0.000 0.904 282 L HN 0.242 nan 8.230 nan 0.000 0.435 283 R N -0.286 119.999 120.500 -0.358 0.000 2.066 283 R HA -0.200 4.366 4.340 0.377 0.000 0.232 283 R C 2.248 178.447 176.300 -0.168 0.000 1.131 283 R CA 1.653 57.536 56.100 -0.361 0.000 0.955 283 R CB -0.709 29.354 30.300 -0.395 0.000 0.851 283 R HN 0.330 nan 8.270 nan 0.000 0.432 284 Y N 0.053 120.240 120.300 -0.187 0.000 2.114 284 Y HA -0.037 4.733 4.550 0.368 0.000 0.284 284 Y C 0.717 176.486 175.900 -0.218 0.000 1.143 284 Y CA 1.290 59.287 58.100 -0.172 0.000 1.135 284 Y CB 0.323 38.785 38.460 0.003 0.000 0.980 284 Y HN -0.057 nan 8.280 nan 0.000 0.499 285 I N 1.157 121.696 120.570 -0.051 0.000 2.623 285 I HA 0.276 4.672 4.170 0.377 0.000 0.275 285 I C -0.554 175.630 176.117 0.111 0.000 1.108 285 I CA -0.728 60.581 61.300 0.015 0.000 1.120 285 I CB 0.927 38.976 38.000 0.083 0.000 1.249 285 I HN 0.033 nan 8.210 nan 0.000 0.500 286 A N 6.725 129.605 122.820 0.100 0.000 2.524 286 A HA 0.325 4.872 4.320 0.377 0.000 0.250 286 A C -1.690 175.952 177.584 0.096 0.000 1.078 286 A CA -0.748 51.319 52.037 0.051 0.000 0.761 286 A CB 0.028 19.050 19.000 0.037 0.000 1.012 286 A HN 0.414 nan 8.150 nan 0.000 0.500 287 P HA -0.061 nan 4.420 nan 0.000 0.215 287 P C -1.865 175.476 177.300 0.069 0.000 1.157 287 P CA 1.197 64.353 63.100 0.093 0.000 0.868 287 P CB -0.656 31.092 31.700 0.079 0.000 0.788 288 P HA 0.079 nan 4.420 nan 0.000 0.238 288 P C 0.476 177.789 177.300 0.022 0.000 1.794 288 P CA 0.304 63.424 63.100 0.033 0.000 1.088 288 P CB 0.075 31.793 31.700 0.031 0.000 1.923 289 E N 1.545 121.756 120.200 0.018 0.000 2.160 289 E HA -0.093 4.483 4.350 0.377 0.000 0.195 289 E C -0.105 176.467 176.600 -0.046 0.000 0.991 289 E CA 1.097 57.498 56.400 0.003 0.000 0.810 289 E CB 0.260 29.947 29.700 -0.021 0.000 0.742 289 E HN 0.258 nan 8.360 nan 0.000 0.466 290 T N -0.182 114.342 114.554 -0.051 0.000 2.912 290 T HA 0.340 4.916 4.350 0.377 0.000 0.299 290 T C -0.931 173.748 174.700 -0.036 0.000 1.052 290 T CA -0.668 61.392 62.100 -0.067 0.000 0.996 290 T CB 1.793 70.593 68.868 -0.115 0.000 1.070 290 T HN 0.107 nan 8.240 nan 0.000 0.465 291 T N -0.117 114.420 114.554 -0.027 0.000 2.893 291 T HA 0.763 5.340 4.350 0.377 0.000 0.291 291 T C -0.437 174.258 174.700 -0.009 0.000 1.028 291 T CA -0.790 61.300 62.100 -0.017 0.000 0.995 291 T CB 1.684 70.547 68.868 -0.008 0.000 1.051 291 T HN 0.408 nan 8.240 nan 0.000 0.470 292 T N 2.732 117.280 114.554 -0.010 0.000 2.888 292 T HA 0.765 5.341 4.350 0.377 0.000 0.284 292 T C -0.408 174.307 174.700 0.026 0.000 1.017 292 T CA -1.023 61.097 62.100 0.033 0.000 1.022 292 T CB 1.046 69.950 68.868 0.059 0.000 1.013 292 T HN 0.479 nan 8.240 nan 0.000 0.465 293 R N 0.948 121.508 120.500 0.101 0.000 2.774 293 R HA 0.514 5.081 4.340 0.377 0.000 0.272 293 R C -1.764 174.703 176.300 0.278 0.000 1.000 293 R CA -0.840 55.330 56.100 0.116 0.000 0.906 293 R CB 2.146 32.485 30.300 0.065 0.000 1.227 293 R HN 0.696 nan 8.270 nan 0.000 0.468 294 F N 0.581 120.602 119.950 0.119 0.000 2.493 294 F HA 0.551 5.304 4.527 0.376 0.000 0.329 294 F C -0.257 175.587 175.800 0.073 0.000 1.126 294 F CA -0.675 57.442 58.000 0.195 0.000 0.937 294 F CB 1.679 40.889 39.000 0.350 0.000 1.146 294 F HN 0.672 nan 8.300 nan 0.000 0.442 295 A N 4.968 127.443 122.820 -0.575 0.000 2.544 295 A HA 0.482 5.028 4.320 0.377 0.000 0.301 295 A C 0.939 178.121 177.584 -0.670 0.000 1.368 295 A CA 0.373 52.108 52.037 -0.504 0.000 1.045 295 A CB -0.233 18.492 19.000 -0.458 0.000 1.129 295 A HN 1.115 nan 8.150 nan 0.000 0.540 296 A N 2.693 125.312 122.820 -0.334 0.000 2.119 296 A HA 0.166 4.712 4.320 0.377 0.000 0.217 296 A C 0.791 178.183 177.584 -0.320 0.000 1.153 296 A CA 1.004 52.894 52.037 -0.246 0.000 0.692 296 A CB 0.007 19.069 19.000 0.104 0.000 0.799 296 A HN 0.785 nan 8.150 nan 0.000 0.458 297 E N -1.454 118.556 120.200 -0.317 0.000 2.446 297 E HA 0.333 4.910 4.350 0.377 0.000 0.276 297 E C -1.147 175.265 176.600 -0.313 0.000 0.969 297 E CA -0.831 55.391 56.400 -0.295 0.000 0.800 297 E CB 1.234 30.836 29.700 -0.162 0.000 1.341 297 E HN 0.344 nan 8.360 nan 0.000 0.460 298 E N 1.108 121.143 120.200 -0.276 0.000 2.376 298 E HA 0.232 4.808 4.350 0.377 0.000 0.266 298 E C -1.246 175.227 176.600 -0.212 0.000 1.009 298 E CA -0.129 56.118 56.400 -0.255 0.000 0.902 298 E CB 0.745 30.322 29.700 -0.205 0.000 0.972 298 E HN 0.134 nan 8.360 nan 0.000 0.439 299 V N 4.024 123.798 119.914 -0.234 0.000 2.876 299 V HA 0.282 4.628 4.120 0.377 0.000 0.312 299 V C -0.643 175.331 176.094 -0.200 0.000 1.085 299 V CA -0.817 61.367 62.300 -0.192 0.000 0.945 299 V CB 1.990 33.703 31.823 -0.184 0.000 1.017 299 V HN 0.760 nan 8.190 nan 0.000 0.428 300 E N 3.340 123.451 120.200 -0.148 0.000 2.145 300 E HA 0.539 5.115 4.350 0.377 0.000 0.270 300 E C -1.634 174.898 176.600 -0.113 0.000 0.906 300 E CA -0.559 55.759 56.400 -0.136 0.000 0.761 300 E CB 1.259 30.900 29.700 -0.099 0.000 1.116 300 E HN 0.424 nan 8.360 nan 0.000 0.408 301 I N 3.382 123.881 120.570 -0.118 0.000 2.447 301 I HA 0.261 4.657 4.170 0.377 0.000 0.287 301 I C 0.815 176.903 176.117 -0.049 0.000 1.023 301 I CA -0.328 60.924 61.300 -0.080 0.000 1.083 301 I CB 0.981 38.929 38.000 -0.086 0.000 1.245 301 I HN 0.887 nan 8.210 nan 0.000 0.434 302 G N 4.684 113.467 108.800 -0.029 0.000 2.283 302 G HA2 -0.132 4.054 3.960 0.377 0.000 0.280 302 G HA3 -0.132 4.054 3.960 0.377 0.000 0.280 302 G C 1.055 175.951 174.900 -0.007 0.000 1.029 302 G CA 0.834 45.930 45.100 -0.007 0.000 0.840 302 G HN 1.659 nan 8.290 nan 0.000 0.505 303 G N -3.315 105.471 108.800 -0.022 0.000 2.179 303 G HA2 -0.050 4.136 3.960 0.377 0.000 0.260 303 G HA3 -0.050 4.136 3.960 0.377 0.000 0.260 303 G C 0.389 175.273 174.900 -0.027 0.000 0.977 303 G CA 0.572 45.660 45.100 -0.020 0.000 0.641 303 G HN 1.671 nan 8.290 nan 0.000 0.533 304 V N 1.245 121.134 119.914 -0.041 0.000 2.394 304 V HA 0.755 5.101 4.120 0.377 0.000 0.282 304 V C 0.729 176.727 176.094 -0.161 0.000 1.031 304 V CA -0.311 61.952 62.300 -0.062 0.000 0.881 304 V CB 1.536 33.351 31.823 -0.013 0.000 0.982 304 V HN 1.068 nan 8.190 nan 0.000 0.451 305 A N 6.598 129.312 122.820 -0.176 0.000 2.309 305 A HA 0.677 5.223 4.320 0.377 0.000 0.290 305 A C -0.271 177.050 177.584 -0.439 0.000 1.206 305 A CA -0.265 51.630 52.037 -0.238 0.000 0.850 305 A CB -0.084 18.823 19.000 -0.155 0.000 1.118 305 A HN 0.791 nan 8.150 nan 0.000 0.523 306 I N 5.639 125.893 120.570 -0.527 0.000 2.304 306 I HA 0.249 4.646 4.170 0.377 0.000 0.291 306 I C -1.841 173.972 176.117 -0.506 0.000 1.018 306 I CA -2.121 58.694 61.300 -0.809 0.000 1.260 306 I CB 1.718 39.247 38.000 -0.785 0.000 1.390 306 I HN 0.514 nan 8.210 nan 0.000 0.475 307 P HA -0.073 nan 4.420 nan 0.000 0.267 307 P C -0.694 176.433 177.300 -0.289 0.000 1.200 307 P CA -0.210 62.749 63.100 -0.236 0.000 0.772 307 P CB 0.635 32.288 31.700 -0.078 0.000 0.855 308 Q N 1.901 121.501 119.800 -0.332 0.000 2.330 308 Q HA -0.070 4.496 4.340 0.377 0.000 0.279 308 Q C -0.579 175.107 176.000 -0.523 0.000 1.024 308 Q CA 0.152 55.619 55.803 -0.561 0.000 0.900 308 Q CB -0.183 28.126 28.738 -0.715 0.000 1.221 308 Q HN 0.401 nan 8.270 nan 0.000 0.396 309 Y N 0.009 120.003 120.300 -0.511 0.000 4.644 309 Y HA -0.236 4.540 4.550 0.377 0.000 0.241 309 Y C -0.324 175.305 175.900 -0.452 0.000 1.077 309 Y CA 0.705 58.444 58.100 -0.602 0.000 2.080 309 Y CB -2.197 36.195 38.460 -0.114 0.000 1.613 309 Y HN 0.413 nan 8.280 nan 0.000 0.686 310 S N -0.210 115.272 115.700 -0.363 0.000 2.616 310 S HA 0.622 5.319 4.470 0.377 0.000 0.277 310 S C 0.598 175.186 174.600 -0.020 0.000 1.234 310 S CA -0.551 57.611 58.200 -0.063 0.000 1.028 310 S CB 1.591 64.763 63.200 -0.047 0.000 0.988 310 S HN 0.190 nan 8.310 nan 0.000 0.522 311 T N 2.425 117.122 114.554 0.240 0.000 2.767 311 T HA 0.447 5.023 4.350 0.377 0.000 0.288 311 T C -0.530 174.340 174.700 0.283 0.000 0.963 311 T CA -0.363 61.938 62.100 0.334 0.000 1.019 311 T CB 0.640 69.692 68.868 0.306 0.000 0.923 311 T HN 0.304 nan 8.240 nan 0.000 0.468 312 V N 5.596 125.648 119.914 0.231 0.000 2.409 312 V HA 0.419 4.766 4.120 0.377 0.000 0.291 312 V C -0.239 175.937 176.094 0.137 0.000 1.020 312 V CA -0.832 61.576 62.300 0.179 0.000 0.848 312 V CB 1.452 33.327 31.823 0.087 0.000 0.990 312 V HN 0.733 nan 8.190 nan 0.000 0.430 313 L N 5.654 126.940 121.223 0.105 0.000 2.264 313 L HA 0.496 5.062 4.340 0.377 0.000 0.287 313 L C -0.398 176.474 176.870 0.004 0.000 1.039 313 L CA -0.644 54.217 54.840 0.034 0.000 0.829 313 L CB 1.556 43.598 42.059 -0.029 0.000 1.211 313 L HN 0.356 nan 8.230 nan 0.000 0.427 314 V N 3.134 123.045 119.914 -0.005 0.000 2.408 314 V HA 0.252 4.598 4.120 0.377 0.000 0.267 314 V C 0.873 176.932 176.094 -0.058 0.000 1.047 314 V CA -0.382 61.905 62.300 -0.022 0.000 0.937 314 V CB 1.293 33.110 31.823 -0.011 0.000 0.999 314 V HN 0.842 nan 8.190 nan 0.000 0.472 315 A N 4.231 126.990 122.820 -0.102 0.000 2.922 315 A HA 0.278 4.825 4.320 0.377 0.000 0.298 315 A C 1.204 178.714 177.584 -0.123 0.000 1.588 315 A CA -0.414 51.513 52.037 -0.183 0.000 1.288 315 A CB -0.791 17.973 19.000 -0.393 0.000 1.130 315 A HN 0.899 nan 8.150 nan 0.000 0.557 316 N N 1.858 120.529 118.700 -0.048 0.000 2.091 316 N HA -0.197 4.769 4.740 0.377 0.000 0.193 316 N C 1.880 177.423 175.510 0.055 0.000 1.021 316 N CA 2.220 55.282 53.050 0.020 0.000 0.862 316 N CB -0.130 38.378 38.487 0.036 0.000 1.018 316 N HN 0.646 nan 8.380 nan 0.000 0.429 317 G N -0.057 108.765 108.800 0.037 0.000 2.402 317 G HA2 -0.131 4.056 3.960 0.377 0.000 0.216 317 G HA3 -0.131 4.056 3.960 0.377 0.000 0.216 317 G C 1.586 176.626 174.900 0.234 0.000 1.162 317 G CA 0.912 46.114 45.100 0.168 0.000 0.777 317 G HN 0.446 nan 8.290 nan 0.000 0.539 318 A N 1.283 124.067 122.820 -0.061 0.000 1.902 318 A HA 0.251 4.797 4.320 0.377 0.000 0.217 318 A C 2.814 180.473 177.584 0.126 0.000 1.181 318 A CA 2.254 54.258 52.037 -0.056 0.000 0.623 318 A CB -0.827 17.852 19.000 -0.535 0.000 0.818 318 A HN 0.809 nan 8.150 nan 0.000 0.443 319 A N 0.138 123.026 122.820 0.114 0.000 1.978 319 A HA -0.195 4.351 4.320 0.377 0.000 0.220 319 A C 1.791 179.629 177.584 0.424 0.000 1.170 319 A CA 1.792 53.982 52.037 0.255 0.000 0.636 319 A CB -0.620 18.496 19.000 0.192 0.000 0.810 319 A HN 0.524 nan 8.150 nan 0.000 0.448 320 N N -0.349 118.535 118.700 0.307 0.000 2.520 320 N HA -0.048 4.918 4.740 0.377 0.000 0.185 320 N C 0.941 176.518 175.510 0.112 0.000 1.068 320 N CA 0.607 53.781 53.050 0.206 0.000 0.911 320 N CB -0.078 38.413 38.487 0.006 0.000 0.961 320 N HN 0.382 nan 8.380 nan 0.000 0.446 321 R N 0.326 120.940 120.500 0.190 0.000 2.586 321 R HA 0.119 4.685 4.340 0.377 0.000 0.336 321 R C -0.473 175.971 176.300 0.240 0.000 1.060 321 R CA -0.247 55.959 56.100 0.177 0.000 1.079 321 R CB 0.109 30.481 30.300 0.119 0.000 1.317 321 R HN 0.063 nan 8.270 nan 0.000 0.568 322 D N 2.823 123.395 120.400 0.287 0.000 2.338 322 D HA 0.064 4.930 4.640 0.377 0.000 0.255 322 D C -1.219 175.166 176.300 0.141 0.000 1.237 322 D CA -2.128 51.997 54.000 0.208 0.000 0.883 322 D CB 1.581 42.525 40.800 0.240 0.000 1.087 322 D HN -0.023 nan 8.370 nan 0.000 0.485 323 P HA -0.187 nan 4.420 nan 0.000 0.220 323 P C 0.966 178.262 177.300 -0.008 0.000 1.144 323 P CA 0.752 63.872 63.100 0.033 0.000 0.800 323 P CB 0.305 32.005 31.700 -0.001 0.000 0.772 324 K N -0.591 119.801 120.400 -0.013 0.000 2.288 324 K HA -0.093 4.453 4.320 0.377 0.000 0.201 324 K C 2.245 178.748 176.600 -0.162 0.000 1.048 324 K CA 1.362 57.617 56.287 -0.052 0.000 0.956 324 K CB -0.640 31.855 32.500 -0.008 0.000 0.746 324 K HN 0.286 nan 8.250 nan 0.000 0.461 325 Q N -1.347 118.283 119.800 -0.284 0.000 2.442 325 Q HA 0.280 4.846 4.340 0.377 0.000 0.228 325 Q C -0.550 174.941 176.000 -0.849 0.000 0.902 325 Q CA 0.733 56.113 55.803 -0.704 0.000 0.933 325 Q CB 0.644 28.625 28.738 -1.262 0.000 1.071 325 Q HN 0.379 nan 8.270 nan 0.000 0.562 326 F N 1.729 121.598 119.950 -0.135 0.000 2.434 326 F HA 0.487 5.253 4.527 0.398 0.000 0.367 326 F C -2.216 173.556 175.800 -0.047 0.000 1.093 326 F CA -2.907 55.047 58.000 -0.077 0.000 1.085 326 F CB 1.550 40.525 39.000 -0.042 0.000 1.322 326 F HN -0.106 nan 8.300 nan 0.000 0.452 327 P HA 0.003 nan 4.420 nan 0.000 0.264 327 P C -0.058 177.273 177.300 0.053 0.000 1.193 327 P CA 0.552 63.675 63.100 0.038 0.000 0.763 327 P CB 0.417 32.122 31.700 0.010 0.000 0.810 328 D N 3.808 124.222 120.400 0.023 0.000 2.746 328 D HA -0.133 4.733 4.640 0.377 0.000 0.241 328 D C -1.039 175.295 176.300 0.058 0.000 1.140 328 D CA 0.347 54.356 54.000 0.015 0.000 0.707 328 D CB -0.463 40.347 40.800 0.017 0.000 1.034 328 D HN 0.272 nan 8.370 nan 0.000 0.423 329 P HA -0.207 nan 4.420 nan 0.000 0.216 329 P C 1.095 178.565 177.300 0.285 0.000 1.153 329 P CA 1.525 64.717 63.100 0.152 0.000 0.858 329 P CB -0.242 31.542 31.700 0.139 0.000 0.789 330 H N -1.325 117.805 119.070 0.099 0.000 2.553 330 H HA 0.109 4.891 4.556 0.377 0.000 0.269 330 H C 1.256 176.749 175.328 0.275 0.000 1.011 330 H CA -0.423 55.732 56.048 0.178 0.000 1.150 330 H CB -0.005 29.800 29.762 0.071 0.000 1.339 330 H HN 0.083 nan 8.280 nan 0.000 0.604 331 R N 1.342 121.991 120.500 0.249 0.000 2.207 331 R HA 0.067 4.633 4.340 0.377 0.000 0.334 331 R C -1.178 175.045 176.300 -0.129 0.000 1.013 331 R CA -0.706 55.439 56.100 0.075 0.000 0.858 331 R CB 0.239 30.561 30.300 0.037 0.000 1.094 331 R HN 0.003 nan 8.270 nan 0.000 0.457 332 F N 4.560 124.162 119.950 -0.580 0.000 2.466 332 F HA 0.201 4.732 4.527 0.006 0.000 0.363 332 F C -0.820 174.704 175.800 -0.461 0.000 1.109 332 F CA -0.257 57.208 58.000 -0.892 0.000 1.161 332 F CB 0.656 38.813 39.000 -1.405 0.000 1.117 332 F HN 0.575 nan 8.300 nan 0.000 0.539 333 D N 5.049 124.971 120.400 -0.797 0.000 2.476 333 D HA 0.214 5.080 4.640 0.377 0.000 0.251 333 D C 0.208 176.143 176.300 -0.609 0.000 1.291 333 D CA -0.418 53.220 54.000 -0.603 0.000 0.939 333 D CB 1.481 42.107 40.800 -0.290 0.000 1.221 333 D HN 0.294 nan 8.370 nan 0.000 0.567 334 V N 2.884 122.396 119.914 -0.670 0.000 3.186 334 V HA -0.114 4.232 4.120 0.377 0.000 0.270 334 V C 2.103 178.055 176.094 -0.237 0.000 1.149 334 V CA 2.277 64.311 62.300 -0.443 0.000 1.160 334 V CB -0.914 30.700 31.823 -0.349 0.000 0.758 334 V HN 0.820 nan 8.190 nan 0.000 0.516 335 T N -1.587 112.843 114.554 -0.206 0.000 2.990 335 T HA 0.097 4.673 4.350 0.377 0.000 0.250 335 T C 1.037 175.686 174.700 -0.085 0.000 1.041 335 T CA -0.338 61.691 62.100 -0.118 0.000 1.010 335 T CB 0.025 68.834 68.868 -0.097 0.000 1.003 335 T HN 0.612 nan 8.240 nan 0.000 0.499 336 R N 1.557 121.996 120.500 -0.102 0.000 2.861 336 R HA 0.205 4.772 4.340 0.377 0.000 0.268 336 R C -0.541 175.759 176.300 0.001 0.000 1.027 336 R CA -0.274 55.799 56.100 -0.044 0.000 1.163 336 R CB -0.187 30.087 30.300 -0.043 0.000 1.060 336 R HN 0.092 nan 8.270 nan 0.000 0.483 337 D N 0.537 120.964 120.400 0.045 0.000 2.317 337 D HA 0.037 4.903 4.640 0.377 0.000 0.252 337 D C 0.326 176.727 176.300 0.168 0.000 1.174 337 D CA -0.181 53.866 54.000 0.079 0.000 0.866 337 D CB 1.299 42.134 40.800 0.059 0.000 1.127 337 D HN 0.655 nan 8.370 nan 0.000 0.467 338 T N 0.686 115.349 114.554 0.181 0.000 3.069 338 T HA 0.183 4.759 4.350 0.377 0.000 0.252 338 T C 0.926 175.860 174.700 0.390 0.000 1.053 338 T CA -0.463 61.811 62.100 0.290 0.000 0.964 338 T CB -0.084 68.911 68.868 0.212 0.000 1.005 338 T HN 0.250 nan 8.240 nan 0.000 0.532 339 R N 1.110 121.760 120.500 0.250 0.000 2.583 339 R HA 0.357 4.923 4.340 0.377 0.000 0.274 339 R C 1.552 177.980 176.300 0.214 0.000 0.998 339 R CA 1.220 57.426 56.100 0.176 0.000 1.081 339 R CB -0.203 30.154 30.300 0.095 0.000 0.940 339 R HN 0.511 nan 8.270 nan 0.000 0.413 340 G N 1.021 109.920 108.800 0.165 0.000 2.195 340 G HA2 -0.292 3.895 3.960 0.377 0.000 0.246 340 G HA3 -0.292 3.895 3.960 0.377 0.000 0.246 340 G C 0.252 175.428 174.900 0.461 0.000 0.984 340 G CA 0.390 45.641 45.100 0.251 0.000 0.633 340 G HN 0.959 nan 8.290 nan 0.000 0.525 341 H N 0.018 119.410 119.070 0.537 0.000 2.836 341 H HA 0.390 5.184 4.556 0.398 0.000 0.368 341 H C 0.946 176.496 175.328 0.369 0.000 1.164 341 H CA 0.324 56.655 56.048 0.470 0.000 1.425 341 H CB 0.673 30.521 29.762 0.144 0.000 1.414 341 H HN 0.192 nan 8.280 nan 0.000 0.614 342 L N 1.835 123.347 121.223 0.482 0.000 2.818 342 L HA 0.081 4.648 4.340 0.377 0.000 0.243 342 L C 1.785 178.806 176.870 0.251 0.000 1.185 342 L CA -0.185 54.841 54.840 0.310 0.000 0.988 342 L CB 0.264 42.447 42.059 0.207 0.000 1.292 342 L HN 0.554 nan 8.230 nan 0.000 0.519 343 S N 0.131 116.039 115.700 0.346 0.000 2.419 343 S HA -0.026 4.670 4.470 0.377 0.000 0.233 343 S C 1.347 175.864 174.600 -0.138 0.000 1.016 343 S CA 1.397 59.602 58.200 0.008 0.000 0.974 343 S CB -0.130 62.917 63.200 -0.255 0.000 0.786 343 S HN 0.429 nan 8.310 nan 0.000 0.492 344 F N 1.148 121.150 119.950 0.087 0.000 2.641 344 F HA 0.372 5.129 4.527 0.383 0.000 0.302 344 F C 1.489 177.071 175.800 -0.364 0.000 1.098 344 F CA 0.008 57.867 58.000 -0.234 0.000 1.318 344 F CB 0.321 39.018 39.000 -0.505 0.000 1.035 344 F HN 0.324 nan 8.300 nan 0.000 0.551 345 G N 1.265 110.110 108.800 0.075 0.000 2.587 345 G HA2 -0.028 4.159 3.960 0.377 0.000 0.212 345 G HA3 -0.028 4.159 3.960 0.377 0.000 0.212 345 G C -1.108 173.969 174.900 0.295 0.000 1.327 345 G CA -0.502 44.674 45.100 0.126 0.000 0.898 345 G HN 0.387 nan 8.290 nan 0.000 0.551 346 Q N -0.749 119.241 119.800 0.316 0.000 2.443 346 Q HA 0.669 5.235 4.340 0.377 0.000 0.258 346 Q C 0.224 176.360 176.000 0.226 0.000 0.967 346 Q CA 1.417 57.407 55.803 0.312 0.000 0.951 346 Q CB 1.123 29.960 28.738 0.165 0.000 1.459 346 Q HN 2.878 nan 8.270 nan 0.000 0.415 347 G N 2.471 111.382 108.800 0.184 0.000 2.482 347 G HA2 -0.215 3.971 3.960 0.377 0.000 0.214 347 G HA3 -0.215 3.971 3.960 0.377 0.000 0.214 347 G C 0.669 175.634 174.900 0.109 0.000 1.271 347 G CA 0.093 45.255 45.100 0.103 0.000 0.944 347 G HN 1.532 nan 8.290 nan 0.000 0.568 348 I N -2.448 118.131 120.570 0.015 0.000 2.567 348 I HA 0.038 4.435 4.170 0.377 0.000 0.257 348 I C 1.627 177.694 176.117 -0.084 0.000 1.184 348 I CA 1.958 63.227 61.300 -0.051 0.000 1.451 348 I CB -0.283 37.590 38.000 -0.212 0.000 1.089 348 I HN 0.449 nan 8.210 nan 0.000 0.441 349 H N 0.696 119.807 119.070 0.068 0.000 2.517 349 H HA 0.223 5.005 4.556 0.376 0.000 0.282 349 H C -0.004 175.438 175.328 0.191 0.000 1.023 349 H CA -0.612 55.495 56.048 0.098 0.000 1.169 349 H CB -0.257 29.505 29.762 -0.000 0.000 1.454 349 H HN 0.340 nan 8.280 nan 0.000 0.556 350 F N 1.878 121.928 119.950 0.165 0.000 2.623 350 F HA -0.116 4.637 4.527 0.377 0.000 0.386 350 F C 0.852 176.746 175.800 0.156 0.000 1.068 350 F CA -0.161 57.928 58.000 0.150 0.000 1.265 350 F CB 0.385 39.441 39.000 0.093 0.000 1.026 350 F HN 0.127 nan 8.300 nan 0.000 0.568 351 C N 8.730 127.817 119.300 -0.355 0.000 2.633 351 C HA 0.082 4.769 4.460 0.377 0.000 0.415 351 C C 1.527 176.376 174.990 -0.235 0.000 1.393 351 C CA -0.464 58.455 59.018 -0.164 0.000 1.700 351 C CB -0.869 26.822 27.740 -0.082 0.000 2.541 351 C HN 1.012 nan 8.230 nan 0.000 0.603 352 M N 4.438 124.092 119.600 0.090 0.000 2.595 352 M HA 0.108 4.814 4.480 0.377 0.000 0.248 352 M C 1.882 178.138 176.300 -0.074 0.000 1.119 352 M CA 1.081 56.411 55.300 0.050 0.000 1.079 352 M CB -0.074 32.632 32.600 0.178 0.000 1.472 352 M HN 0.938 nan 8.290 nan 0.000 0.501 353 G N -0.226 108.595 108.800 0.035 0.000 3.088 353 G HA2 0.003 4.189 3.960 0.377 0.000 0.217 353 G HA3 0.003 4.189 3.960 0.377 0.000 0.217 353 G C 1.356 176.205 174.900 -0.085 0.000 1.159 353 G CA -0.289 44.849 45.100 0.064 0.000 0.760 353 G HN 0.365 nan 8.290 nan 0.000 0.550 354 R N 1.048 121.358 120.500 -0.317 0.000 2.096 354 R HA -0.109 4.457 4.340 0.377 0.000 0.240 354 R C -0.389 175.732 176.300 -0.298 0.000 1.139 354 R CA 1.884 57.591 56.100 -0.656 0.000 0.952 354 R CB -0.759 28.948 30.300 -0.987 0.000 0.854 354 R HN 0.266 nan 8.270 nan 0.000 0.436 355 P HA -0.149 nan 4.420 nan 0.000 0.216 355 P C 1.251 178.527 177.300 -0.040 0.000 1.153 355 P CA 0.886 63.918 63.100 -0.113 0.000 0.848 355 P CB -0.090 31.522 31.700 -0.147 0.000 0.787 356 L N -0.351 120.859 121.223 -0.021 0.000 2.056 356 L HA -0.032 4.534 4.340 0.377 0.000 0.207 356 L C 2.201 179.123 176.870 0.086 0.000 1.078 356 L CA 1.933 56.812 54.840 0.065 0.000 0.749 356 L CB -1.554 40.600 42.059 0.158 0.000 0.901 356 L HN -0.132 nan 8.230 nan 0.000 0.433 357 A N -0.657 122.226 122.820 0.105 0.000 1.902 357 A HA -0.228 4.318 4.320 0.377 0.000 0.217 357 A C 2.355 180.040 177.584 0.170 0.000 1.181 357 A CA 1.933 54.071 52.037 0.168 0.000 0.623 357 A CB -0.486 18.690 19.000 0.293 0.000 0.818 357 A HN 0.492 nan 8.150 nan 0.000 0.443 358 K N -0.951 119.539 120.400 0.149 0.000 2.057 358 K HA -0.080 4.466 4.320 0.377 0.000 0.206 358 K C 1.930 178.595 176.600 0.108 0.000 1.050 358 K CA 1.245 57.622 56.287 0.150 0.000 0.935 358 K CB -0.332 32.242 32.500 0.123 0.000 0.715 358 K HN 0.401 nan 8.250 nan 0.000 0.439 359 L N 2.036 123.307 121.223 0.080 0.000 1.970 359 L HA -0.207 4.359 4.340 0.377 0.000 0.212 359 L C 1.796 178.709 176.870 0.072 0.000 1.071 359 L CA 1.895 56.775 54.840 0.067 0.000 0.751 359 L CB -0.430 41.660 42.059 0.053 0.000 0.889 359 L HN 0.142 nan 8.230 nan 0.000 0.432 360 E N -0.544 119.697 120.200 0.068 0.000 2.085 360 E HA -0.192 4.384 4.350 0.377 0.000 0.194 360 E C 2.050 178.689 176.600 0.066 0.000 0.994 360 E CA 1.101 57.530 56.400 0.050 0.000 0.801 360 E CB -0.604 29.116 29.700 0.033 0.000 0.743 360 E HN 0.716 nan 8.360 nan 0.000 0.453 361 G N 1.144 110.002 108.800 0.097 0.000 2.421 361 G HA2 -0.291 3.895 3.960 0.377 0.000 0.216 361 G HA3 -0.291 3.895 3.960 0.377 0.000 0.216 361 G C 1.305 176.285 174.900 0.135 0.000 1.171 361 G CA 0.807 45.980 45.100 0.121 0.000 0.775 361 G HN 0.214 nan 8.290 nan 0.000 0.543 362 E N -0.131 120.142 120.200 0.122 0.000 2.047 362 E HA -0.076 4.500 4.350 0.377 0.000 0.191 362 E C 2.769 179.443 176.600 0.124 0.000 0.987 362 E CA 1.009 57.480 56.400 0.118 0.000 0.799 362 E CB -0.180 29.579 29.700 0.097 0.000 0.752 362 E HN 0.272 nan 8.360 nan 0.000 0.449 363 V N 1.477 121.456 119.914 0.108 0.000 2.343 363 V HA -0.286 4.061 4.120 0.377 0.000 0.247 363 V C 2.315 178.503 176.094 0.157 0.000 1.051 363 V CA 1.908 64.274 62.300 0.110 0.000 1.036 363 V CB -0.741 31.132 31.823 0.084 0.000 0.654 363 V HN 0.327 nan 8.190 nan 0.000 0.451 364 A N -0.281 122.638 122.820 0.166 0.000 1.877 364 A HA -0.131 4.416 4.320 0.377 0.000 0.216 364 A C 2.212 180.018 177.584 0.371 0.000 1.186 364 A CA 1.753 53.953 52.037 0.271 0.000 0.620 364 A CB -0.527 18.527 19.000 0.089 0.000 0.822 364 A HN 0.491 nan 8.150 nan 0.000 0.443 365 L N -1.219 120.191 121.223 0.312 0.000 2.093 365 L HA -0.137 4.429 4.340 0.377 0.000 0.208 365 L C 2.793 179.898 176.870 0.392 0.000 1.085 365 L CA 1.587 56.670 54.840 0.405 0.000 0.755 365 L CB -0.462 41.812 42.059 0.358 0.000 0.904 365 L HN 0.468 nan 8.230 nan 0.000 0.435 366 R N 0.447 121.099 120.500 0.253 0.000 2.073 366 R HA -0.177 4.389 4.340 0.377 0.000 0.234 366 R C 2.336 178.735 176.300 0.165 0.000 1.134 366 R CA 1.565 57.780 56.100 0.192 0.000 0.952 366 R CB -0.229 30.147 30.300 0.128 0.000 0.850 366 R HN 0.321 nan 8.270 nan 0.000 0.433 367 A N 1.263 124.170 122.820 0.145 0.000 1.898 367 A HA -0.122 4.424 4.320 0.377 0.000 0.216 367 A C 2.189 179.765 177.584 -0.014 0.000 1.181 367 A CA 1.012 53.090 52.037 0.069 0.000 0.620 367 A CB -0.615 18.447 19.000 0.104 0.000 0.819 367 A HN 0.429 nan 8.150 nan 0.000 0.442 368 L N -1.608 119.623 121.223 0.014 0.000 1.970 368 L HA -0.174 4.392 4.340 0.377 0.000 0.212 368 L C 2.410 179.169 176.870 -0.185 0.000 1.071 368 L CA 2.041 56.768 54.840 -0.188 0.000 0.751 368 L CB -0.382 41.532 42.059 -0.241 0.000 0.889 368 L HN 0.471 nan 8.230 nan 0.000 0.432 369 F N -0.663 119.324 119.950 0.062 0.000 2.456 369 F HA 0.019 4.780 4.527 0.391 0.000 0.298 369 F C 2.303 178.112 175.800 0.015 0.000 1.104 369 F CA 0.796 58.834 58.000 0.063 0.000 1.435 369 F CB -0.566 38.475 39.000 0.069 0.000 1.078 369 F HN 0.091 nan 8.300 nan 0.000 0.546 370 G N -0.616 108.267 108.800 0.139 0.000 2.848 370 G HA2 -0.080 4.106 3.960 0.377 0.000 0.208 370 G HA3 -0.080 4.106 3.960 0.377 0.000 0.208 370 G C 1.559 176.418 174.900 -0.068 0.000 1.152 370 G CA 0.042 45.170 45.100 0.048 0.000 0.789 370 G HN 0.286 nan 8.290 nan 0.000 0.531 371 R N -1.279 119.110 120.500 -0.185 0.000 2.517 371 R HA 0.301 4.868 4.340 0.377 0.000 0.265 371 R C -0.519 175.383 176.300 -0.664 0.000 0.921 371 R CA -0.154 55.675 56.100 -0.451 0.000 1.054 371 R CB 0.488 30.405 30.300 -0.639 0.000 1.340 371 R HN 0.137 nan 8.270 nan 0.000 0.551 372 F N 0.450 120.360 119.950 -0.067 0.000 2.622 372 F HA 0.429 5.178 4.527 0.370 0.000 0.338 372 F C -2.019 173.775 175.800 -0.010 0.000 1.334 372 F CA -2.688 55.269 58.000 -0.071 0.000 1.179 372 F CB 1.868 40.780 39.000 -0.147 0.000 1.471 372 F HN -0.137 nan 8.300 nan 0.000 0.576 373 P HA -0.193 nan 4.420 nan 0.000 0.217 373 P C 1.205 178.580 177.300 0.126 0.000 1.148 373 P CA 1.463 64.637 63.100 0.123 0.000 0.828 373 P CB 0.404 32.148 31.700 0.073 0.000 0.783 374 A N -1.852 121.040 122.820 0.120 0.000 2.423 374 A HA 0.173 4.719 4.320 0.377 0.000 0.246 374 A C 0.550 178.171 177.584 0.062 0.000 1.278 374 A CA -0.386 51.699 52.037 0.081 0.000 0.903 374 A CB -0.892 18.142 19.000 0.057 0.000 0.997 374 A HN 0.098 nan 8.150 nan 0.000 0.510 375 L N 2.180 123.453 121.223 0.085 0.000 2.578 375 L HA 0.256 4.822 4.340 0.377 0.000 0.279 375 L C 0.449 177.335 176.870 0.026 0.000 1.227 375 L CA 0.998 55.840 54.840 0.003 0.000 0.900 375 L CB 0.226 42.270 42.059 -0.026 0.000 1.144 375 L HN 0.420 nan 8.230 nan 0.000 0.496 376 S N 4.375 120.060 115.700 -0.025 0.000 2.618 376 S HA 0.578 5.274 4.470 0.377 0.000 0.277 376 S C -0.571 174.010 174.600 -0.033 0.000 1.138 376 S CA -1.161 57.035 58.200 -0.007 0.000 0.844 376 S CB 0.768 63.963 63.200 -0.010 0.000 1.127 376 S HN 0.609 nan 8.310 nan 0.000 0.474 377 L N 1.611 122.822 121.223 -0.021 0.000 2.453 377 L HA 0.342 4.908 4.340 0.377 0.000 0.272 377 L C 1.650 178.499 176.870 -0.035 0.000 1.182 377 L CA 0.210 55.035 54.840 -0.025 0.000 0.858 377 L CB 0.641 42.695 42.059 -0.009 0.000 1.120 377 L HN 1.151 nan 8.230 nan 0.000 0.474 378 G N 4.775 113.545 108.800 -0.050 0.000 2.712 378 G HA2 0.101 4.287 3.960 0.377 0.000 0.212 378 G HA3 0.101 4.287 3.960 0.377 0.000 0.212 378 G C 0.457 175.341 174.900 -0.027 0.000 1.142 378 G CA 0.136 45.207 45.100 -0.049 0.000 0.789 378 G HN 0.594 nan 8.290 nan 0.000 0.535 379 I N -4.134 116.427 120.570 -0.016 0.000 3.322 379 I HA 0.543 4.940 4.170 0.377 0.000 0.313 379 I C -1.460 174.670 176.117 0.021 0.000 1.129 379 I CA -1.348 59.955 61.300 0.005 0.000 0.963 379 I CB 1.811 39.816 38.000 0.009 0.000 1.273 379 I HN -0.322 nan 8.210 nan 0.000 0.473 380 D N 1.350 121.769 120.400 0.032 0.000 2.348 380 D HA 0.355 5.221 4.640 0.377 0.000 0.253 380 D C 1.099 177.446 176.300 0.079 0.000 1.161 380 D CA 0.401 54.426 54.000 0.042 0.000 0.876 380 D CB 1.985 42.808 40.800 0.037 0.000 1.160 380 D HN 0.727 nan 8.370 nan 0.000 0.459 381 A N 4.120 126.994 122.820 0.090 0.000 1.985 381 A HA -0.283 4.263 4.320 0.377 0.000 0.223 381 A C 1.571 179.293 177.584 0.230 0.000 1.189 381 A CA 2.201 54.347 52.037 0.181 0.000 0.658 381 A CB -0.440 18.619 19.000 0.098 0.000 0.820 381 A HN 0.714 nan 8.150 nan 0.000 0.464 382 D N -0.963 119.527 120.400 0.149 0.000 2.363 382 D HA 0.084 4.951 4.640 0.377 0.000 0.220 382 D C 0.631 177.008 176.300 0.127 0.000 0.994 382 D CA 0.895 54.983 54.000 0.147 0.000 0.890 382 D CB -0.052 40.809 40.800 0.101 0.000 0.906 382 D HN 0.534 nan 8.370 nan 0.000 0.530 383 D N -0.403 120.057 120.400 0.101 0.000 2.350 383 D HA 0.018 4.884 4.640 0.377 0.000 0.213 383 D C 0.056 176.385 176.300 0.048 0.000 1.031 383 D CA 0.092 54.136 54.000 0.072 0.000 0.861 383 D CB 0.535 41.368 40.800 0.054 0.000 0.926 383 D HN -0.012 nan 8.370 nan 0.000 0.520 384 V N 1.865 121.795 119.914 0.027 0.000 2.673 384 V HA 0.014 4.360 4.120 0.377 0.000 0.303 384 V C 0.561 176.567 176.094 -0.147 0.000 1.046 384 V CA -0.413 61.808 62.300 -0.132 0.000 1.126 384 V CB 0.846 32.467 31.823 -0.338 0.000 0.934 384 V HN 0.056 nan 8.190 nan 0.000 0.487 385 V N 2.617 122.429 119.914 -0.170 0.000 2.364 385 V HA 0.498 4.845 4.120 0.377 0.000 0.272 385 V C -0.697 175.298 176.094 -0.164 0.000 1.036 385 V CA -1.010 61.249 62.300 -0.068 0.000 0.880 385 V CB 0.508 32.326 31.823 -0.007 0.000 0.991 385 V HN 0.759 nan 8.190 nan 0.000 0.460 386 W N 3.558 124.877 121.300 0.032 0.000 2.365 386 W HA 0.591 5.458 4.660 0.344 0.000 0.316 386 W C 0.885 177.387 176.519 -0.027 0.000 1.164 386 W CA -0.474 56.890 57.345 0.031 0.000 1.204 386 W CB 0.936 30.486 29.460 0.151 0.000 1.213 386 W HN 0.704 nan 8.180 nan 0.000 0.539 387 R N 2.948 123.548 120.500 0.168 0.000 2.570 387 R HA 0.082 4.648 4.340 0.377 0.000 0.277 387 R C 0.228 176.534 176.300 0.010 0.000 1.039 387 R CA 0.019 56.157 56.100 0.062 0.000 1.065 387 R CB 0.402 30.738 30.300 0.060 0.000 0.964 387 R HN 0.501 nan 8.270 nan 0.000 0.428 388 R N 2.587 123.032 120.500 -0.090 0.000 3.266 388 R HA 0.096 4.662 4.340 0.377 0.000 0.224 388 R C -0.727 175.485 176.300 -0.146 0.000 1.525 388 R CA 0.019 55.943 56.100 -0.293 0.000 1.364 388 R CB 0.574 30.556 30.300 -0.530 0.000 1.276 388 R HN 0.382 nan 8.270 nan 0.000 0.660 389 S N 1.488 117.187 115.700 -0.003 0.000 2.575 389 S HA 0.318 5.014 4.470 0.377 0.000 0.278 389 S C 0.459 175.067 174.600 0.014 0.000 1.139 389 S CA -0.728 57.495 58.200 0.039 0.000 0.954 389 S CB 1.102 64.320 63.200 0.030 0.000 1.054 389 S HN 0.514 nan 8.310 nan 0.000 0.483 390 L N 4.184 125.414 121.223 0.012 0.000 2.529 390 L HA 0.216 4.783 4.340 0.377 0.000 0.223 390 L C 1.750 178.592 176.870 -0.047 0.000 1.113 390 L CA 0.192 54.977 54.840 -0.092 0.000 0.861 390 L CB -0.085 41.845 42.059 -0.215 0.000 1.012 390 L HN 0.610 nan 8.230 nan 0.000 0.461 391 L N -0.427 120.797 121.223 0.003 0.000 2.049 391 L HA 0.103 4.669 4.340 0.377 0.000 0.203 391 L C 0.347 177.235 176.870 0.030 0.000 1.074 391 L CA 1.764 56.612 54.840 0.013 0.000 0.749 391 L CB 0.338 42.412 42.059 0.025 0.000 0.907 391 L HN -0.022 nan 8.230 nan 0.000 0.439 392 L N 0.778 122.028 121.223 0.044 0.000 2.568 392 L HA 0.350 4.917 4.340 0.377 0.000 0.262 392 L C -0.754 176.161 176.870 0.074 0.000 0.980 392 L CA -0.435 54.446 54.840 0.068 0.000 0.882 392 L CB 1.229 43.342 42.059 0.091 0.000 1.198 392 L HN 0.189 nan 8.230 nan 0.000 0.425 393 R N 2.171 122.719 120.500 0.080 0.000 2.641 393 R HA 0.717 5.283 4.340 0.377 0.000 0.269 393 R C 0.058 176.474 176.300 0.193 0.000 1.074 393 R CA 0.808 56.978 56.100 0.116 0.000 1.133 393 R CB 1.246 31.621 30.300 0.125 0.000 1.029 393 R HN 0.815 nan 8.270 nan 0.000 0.488 394 G N 1.580 110.531 108.800 0.252 0.000 2.342 394 G HA2 0.363 4.549 3.960 0.377 0.000 0.297 394 G HA3 0.363 4.549 3.960 0.377 0.000 0.297 394 G C -1.608 173.353 174.900 0.103 0.000 1.313 394 G CA -0.825 44.397 45.100 0.204 0.000 0.830 394 G HN 0.480 nan 8.290 nan 0.000 0.506 395 I N 1.009 121.554 120.570 -0.041 0.000 2.439 395 I HA 0.301 4.697 4.170 0.377 0.000 0.285 395 I C -0.212 175.857 176.117 -0.081 0.000 1.021 395 I CA -0.748 60.434 61.300 -0.196 0.000 1.091 395 I CB 2.200 39.959 38.000 -0.401 0.000 1.242 395 I HN 0.414 nan 8.210 nan 0.000 0.439 396 D N 2.626 122.995 120.400 -0.052 0.000 2.249 396 D HA -0.038 4.828 4.640 0.377 0.000 0.205 396 D C 0.452 176.768 176.300 0.027 0.000 0.962 396 D CA 1.363 55.355 54.000 -0.014 0.000 0.860 396 D CB 0.342 41.134 40.800 -0.012 0.000 0.955 396 D HN 0.472 nan 8.370 nan 0.000 0.505 397 H N -0.226 118.780 119.070 -0.106 0.000 2.782 397 H HA 0.404 5.189 4.556 0.381 0.000 0.347 397 H C -1.696 173.572 175.328 -0.100 0.000 1.038 397 H CA -0.733 55.261 56.048 -0.091 0.000 1.255 397 H CB 1.566 31.279 29.762 -0.081 0.000 1.623 397 H HN -0.125 nan 8.280 nan 0.000 0.525 398 L N 8.884 129.832 121.223 -0.459 0.000 2.529 398 L HA 0.353 4.920 4.340 0.377 0.000 0.258 398 L C -2.732 173.910 176.870 -0.380 0.000 1.032 398 L CA -1.515 53.094 54.840 -0.384 0.000 0.899 398 L CB 1.621 43.577 42.059 -0.173 0.000 1.174 398 L HN 0.473 nan 8.230 nan 0.000 0.458 399 P HA 0.275 nan 4.420 nan 0.000 0.276 399 P C -0.962 176.243 177.300 -0.158 0.000 1.235 399 P CA -0.023 62.916 63.100 -0.268 0.000 0.772 399 P CB 1.507 33.081 31.700 -0.209 0.000 0.871 400 V N 1.598 121.425 119.914 -0.144 0.000 2.876 400 V HA 0.603 4.949 4.120 0.377 0.000 0.312 400 V C -0.298 175.700 176.094 -0.160 0.000 1.085 400 V CA -1.285 60.932 62.300 -0.138 0.000 0.945 400 V CB 2.454 34.181 31.823 -0.161 0.000 1.017 400 V HN 0.315 nan 8.190 nan 0.000 0.428 401 R N 3.500 123.916 120.500 -0.140 0.000 2.207 401 R HA 0.526 5.093 4.340 0.377 0.000 0.334 401 R C 0.639 176.814 176.300 -0.207 0.000 1.013 401 R CA -0.572 55.441 56.100 -0.145 0.000 0.858 401 R CB 1.615 31.862 30.300 -0.089 0.000 1.094 401 R HN 0.792 nan 8.270 nan 0.000 0.457 402 L N 1.727 122.767 121.223 -0.306 0.000 2.005 402 L HA -0.190 4.376 4.340 0.377 0.000 0.207 402 L C 1.349 178.091 176.870 -0.213 0.000 1.072 402 L CA 1.393 55.941 54.840 -0.487 0.000 0.744 402 L CB -0.314 41.323 42.059 -0.705 0.000 0.895 402 L HN 0.665 nan 8.230 nan 0.000 0.433 403 D N -0.343 119.990 120.400 -0.112 0.000 2.325 403 D HA 0.273 5.139 4.640 0.377 0.000 0.234 403 D C 0.827 177.118 176.300 -0.015 0.000 1.122 403 D CA 0.597 54.584 54.000 -0.021 0.000 0.850 403 D CB -0.016 40.778 40.800 -0.010 0.000 0.921 403 D HN 0.334 nan 8.370 nan 0.000 0.513 404 G N 0.000 108.780 108.800 -0.033 0.000 5.446 404 G HA2 0.000 4.186 3.960 0.377 0.000 0.244 404 G HA3 0.000 4.186 3.960 0.377 0.000 0.244 404 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 404 G HN 0.000 nan 8.290 nan 0.000 0.925