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 1f6d_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVLTVFGTRP EAIKXAPLVH ALAKDPFFEA KVCVTAQHRE XLDQVLKLFS DATA SEQUENCE IVPDYDLNIX QPGQGLTEIT CRILEGLKPI LAEFKPDVVL VHGDTTTTLA DATA SEQUENCE TSLAAFYQRI PVGHVEAGLR TGDLYSPWPE EANRTLTGHL AXYHFSPTET DATA SEQUENCE SRQNLLRENV ADSRIFITGN TVIDALLWVR DQVXSSDKLR SELAANYPFI DATA SEQUENCE DPDKKXILVT GHRRESFGRG FEEICHALAD IATTHQDIQI VYPVHLNPNV DATA SEQUENCE REPVNRILGH VKNVILIDPQ EYLPFVWLXN HAWLILTDSG GIQEEAPSLG DATA SEQUENCE KPVLVXRDTT ERPEAVTAGT VRLVGTDKQR IVEEVTRLLK DENEYQAXSR DATA SEQUENCE AHNPYGDGQA CSRILEALKN NRISL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 2 K CB 0.000 32.249 32.500 -0.418 0.000 1.064 3 V N 2.443 122.454 119.914 0.162 0.000 2.789 3 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 3 V C -1.364 174.925 176.094 0.325 0.000 1.073 3 V CA -0.926 61.469 62.300 0.157 0.000 0.921 3 V CB 1.905 33.769 31.823 0.068 0.000 1.009 3 V HN 0.629 nan 8.190 nan 0.000 0.426 4 L N 4.032 125.401 121.223 0.243 0.000 2.404 4 L HA 0.801 5.141 4.340 -0.000 0.000 0.272 4 L C -0.076 176.870 176.870 0.127 0.000 0.980 4 L CA 0.174 55.170 54.840 0.260 0.000 0.836 4 L CB 2.010 44.245 42.059 0.295 0.000 1.238 4 L HN 0.886 nan 8.230 nan 0.000 0.408 5 T N 3.347 117.968 114.554 0.111 0.000 2.797 5 T HA 0.788 5.138 4.350 -0.000 0.000 0.279 5 T C -0.717 174.064 174.700 0.136 0.000 0.991 5 T CA -0.519 61.653 62.100 0.120 0.000 0.979 5 T CB 1.251 70.188 68.868 0.114 0.000 0.943 5 T HN 0.379 nan 8.240 nan 0.000 0.444 6 V N 5.598 125.590 119.914 0.130 0.000 2.513 6 V HA 0.878 4.997 4.120 -0.000 0.000 0.299 6 V C -0.598 175.601 176.094 0.175 0.000 1.035 6 V CA -0.854 61.465 62.300 0.031 0.000 0.889 6 V CB 0.862 32.680 31.823 -0.008 0.000 0.988 6 V HN 0.999 nan 8.190 nan 0.000 0.440 7 F N 0.700 120.636 119.950 -0.023 0.000 2.703 7 F HA 0.833 5.360 4.527 -0.000 0.000 0.308 7 F C 0.352 176.131 175.800 -0.035 0.000 1.126 7 F CA -0.341 57.639 58.000 -0.033 0.000 0.959 7 F CB 1.306 40.265 39.000 -0.068 0.000 1.297 7 F HN 0.510 nan 8.300 nan 0.000 0.441 8 G N -0.424 108.453 108.800 0.129 0.000 2.659 8 G HA2 0.330 4.290 3.960 -0.000 0.000 0.197 8 G HA3 0.330 4.290 3.960 -0.000 0.000 0.197 8 G C 0.065 175.013 174.900 0.079 0.000 1.099 8 G CA 0.498 45.617 45.100 0.031 0.000 0.759 8 G HN 0.939 nan 8.290 nan 0.000 0.715 9 T N -2.419 112.196 114.554 0.102 0.000 2.936 9 T HA 0.450 4.799 4.350 -0.000 0.000 0.282 9 T C 1.154 175.888 174.700 0.056 0.000 1.003 9 T CA -0.497 61.641 62.100 0.063 0.000 1.005 9 T CB 2.681 71.566 68.868 0.029 0.000 1.097 9 T HN 0.056 nan 8.240 nan 0.000 0.532 10 R N 0.749 121.261 120.500 0.020 0.000 2.073 10 R HA 0.017 4.356 4.340 -0.000 0.000 0.234 10 R C -0.663 175.570 176.300 -0.112 0.000 1.134 10 R CA 1.166 57.253 56.100 -0.022 0.000 0.952 10 R CB -1.203 29.089 30.300 -0.013 0.000 0.850 10 R HN 0.581 nan 8.270 nan 0.000 0.433 11 P HA -0.133 nan 4.420 nan 0.000 0.220 11 P C 0.379 177.542 177.300 -0.228 0.000 1.148 11 P CA 1.280 64.288 63.100 -0.153 0.000 0.803 11 P CB -0.001 31.644 31.700 -0.092 0.000 0.782 12 E N -0.109 119.979 120.200 -0.187 0.000 2.158 12 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 12 E C 2.130 178.450 176.600 -0.466 0.000 0.982 12 E CA 0.905 57.132 56.400 -0.288 0.000 0.823 12 E CB -0.400 29.262 29.700 -0.064 0.000 0.766 12 E HN 0.184 nan 8.360 nan 0.000 0.468 13 A N 1.433 124.034 122.820 -0.365 0.000 1.930 13 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 13 A C 2.235 179.411 177.584 -0.680 0.000 1.175 13 A CA 0.806 52.448 52.037 -0.658 0.000 0.627 13 A CB -0.563 18.366 19.000 -0.119 0.000 0.815 13 A HN 0.114 nan 8.150 nan 0.000 0.443 14 I N -0.332 119.924 120.570 -0.523 0.000 2.208 14 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 14 I C 1.284 177.074 176.117 -0.546 0.000 1.097 14 I CA 1.117 62.067 61.300 -0.584 0.000 1.363 14 I CB -0.216 37.390 38.000 -0.656 0.000 1.051 14 I HN 0.239 nan 8.210 nan 0.000 0.413 18 P HA -0.111 nan 4.420 nan 0.000 0.218 18 P C 1.551 178.676 177.300 -0.291 0.000 1.148 18 P CA 1.307 64.112 63.100 -0.492 0.000 0.822 18 P CB -0.060 31.479 31.700 -0.268 0.000 0.784 19 L N -0.121 120.913 121.223 -0.315 0.000 2.072 19 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 19 L C 2.529 179.268 176.870 -0.220 0.000 1.079 19 L CA 1.463 56.149 54.840 -0.257 0.000 0.752 19 L CB -1.264 40.630 42.059 -0.275 0.000 0.906 19 L HN -0.250 nan 8.230 nan 0.000 0.436 20 V N -0.463 119.317 119.914 -0.223 0.000 2.287 20 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 20 V C 2.510 178.540 176.094 -0.108 0.000 1.053 20 V CA 2.168 64.384 62.300 -0.140 0.000 1.027 20 V CB -0.884 30.874 31.823 -0.108 0.000 0.646 20 V HN 0.673 nan 8.190 nan 0.000 0.447 21 H N 0.490 119.437 119.070 -0.204 0.000 2.290 21 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 21 H C 2.172 177.436 175.328 -0.108 0.000 1.087 21 H CA 2.294 58.254 56.048 -0.147 0.000 1.291 21 H CB -0.290 29.349 29.762 -0.206 0.000 1.369 21 H HN 0.370 nan 8.280 nan 0.000 0.492 22 A N 0.280 123.092 122.820 -0.014 0.000 1.933 22 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 22 A C 2.506 180.044 177.584 -0.076 0.000 1.175 22 A CA 1.564 53.581 52.037 -0.032 0.000 0.628 22 A CB -0.801 18.168 19.000 -0.050 0.000 0.814 22 A HN 0.488 nan 8.150 nan 0.000 0.444 23 L N -1.025 120.116 121.223 -0.137 0.000 2.141 23 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 23 L C 3.043 179.909 176.870 -0.007 0.000 1.094 23 L CA 0.859 55.615 54.840 -0.140 0.000 0.763 23 L CB -0.446 41.473 42.059 -0.234 0.000 0.908 23 L HN 0.434 nan 8.230 nan 0.000 0.437 24 A N 1.257 124.039 122.820 -0.063 0.000 1.873 24 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 24 A C 2.336 179.899 177.584 -0.034 0.000 1.186 24 A CA 1.900 53.906 52.037 -0.052 0.000 0.616 24 A CB -0.373 18.555 19.000 -0.119 0.000 0.823 24 A HN 0.503 nan 8.150 nan 0.000 0.442 25 K N -0.504 119.845 120.400 -0.084 0.000 2.103 25 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 25 K C 0.117 176.747 176.600 0.049 0.000 1.052 25 K CA 0.980 57.246 56.287 -0.034 0.000 0.945 25 K CB -0.365 32.097 32.500 -0.062 0.000 0.722 25 K HN 0.245 nan 8.250 nan 0.000 0.443 26 D N 3.258 123.720 120.400 0.104 0.000 2.363 26 D HA 0.035 4.675 4.640 -0.000 0.000 0.263 26 D C -1.408 175.016 176.300 0.206 0.000 1.258 26 D CA -2.055 52.053 54.000 0.180 0.000 0.907 26 D CB 1.397 42.375 40.800 0.296 0.000 1.107 26 D HN 0.106 nan 8.370 nan 0.000 0.495 27 P HA -0.143 nan 4.420 nan 0.000 0.231 27 P C 1.345 178.685 177.300 0.067 0.000 1.158 27 P CA 0.294 63.448 63.100 0.090 0.000 0.763 27 P CB -0.085 31.648 31.700 0.055 0.000 0.805 28 F N 0.324 120.211 119.950 -0.106 0.000 2.502 28 F HA 0.147 4.674 4.527 0.000 0.000 0.298 28 F C 0.290 175.819 175.800 -0.452 0.000 1.111 28 F CA 0.265 58.076 58.000 -0.316 0.000 1.445 28 F CB -0.193 38.518 39.000 -0.482 0.000 1.081 28 F HN -0.321 nan 8.300 nan 0.000 0.558 29 F N 0.768 120.825 119.950 0.179 0.000 2.495 29 F HA 0.315 4.842 4.527 -0.000 0.000 0.327 29 F C 0.066 175.900 175.800 0.057 0.000 1.103 29 F CA -1.185 56.883 58.000 0.113 0.000 0.949 29 F CB 1.138 40.231 39.000 0.156 0.000 1.142 29 F HN -0.248 nan 8.300 nan 0.000 0.457 30 E N 2.542 122.886 120.200 0.239 0.000 2.028 30 E HA 0.618 4.968 4.350 -0.000 0.000 0.266 30 E C -1.157 175.636 176.600 0.322 0.000 0.962 30 E CA -0.426 56.106 56.400 0.220 0.000 0.784 30 E CB 0.587 30.399 29.700 0.187 0.000 1.114 30 E HN 0.722 nan 8.360 nan 0.000 0.414 31 A N 4.797 127.761 122.820 0.241 0.000 2.325 31 A HA 0.641 4.961 4.320 -0.000 0.000 0.333 31 A C -0.632 177.013 177.584 0.102 0.000 1.155 31 A CA -0.642 51.518 52.037 0.204 0.000 0.814 31 A CB 1.061 20.119 19.000 0.097 0.000 1.206 31 A HN 0.589 nan 8.150 nan 0.000 0.482 32 K N 0.228 120.676 120.400 0.080 0.000 2.480 32 K HA 0.704 5.024 4.320 -0.000 0.000 0.258 32 K C -1.684 174.932 176.600 0.027 0.000 0.990 32 K CA -0.798 55.450 56.287 -0.066 0.000 0.857 32 K CB 2.601 34.867 32.500 -0.390 0.000 1.384 32 K HN 0.388 nan 8.250 nan 0.000 0.446 33 V N 0.841 120.764 119.914 0.015 0.000 2.577 33 V HA 0.293 4.413 4.120 -0.000 0.000 0.303 33 V C -1.011 175.090 176.094 0.013 0.000 1.042 33 V CA -0.908 61.406 62.300 0.023 0.000 0.872 33 V CB 1.588 33.426 31.823 0.025 0.000 0.998 33 V HN 0.921 nan 8.190 nan 0.000 0.423 34 C N 6.180 125.449 119.300 -0.053 0.000 2.345 34 C HA 0.830 5.289 4.460 -0.000 0.000 0.323 34 C C -0.239 174.567 174.990 -0.307 0.000 1.276 34 C CA -0.179 58.797 59.018 -0.070 0.000 1.543 34 C CB 0.542 28.244 27.740 -0.063 0.000 2.211 34 C HN 0.729 nan 8.230 nan 0.000 0.493 35 V N 5.823 125.554 119.914 -0.304 0.000 2.483 35 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 35 V C 0.791 176.750 176.094 -0.225 0.000 1.035 35 V CA -0.080 61.966 62.300 -0.424 0.000 0.896 35 V CB 2.166 33.766 31.823 -0.371 0.000 0.986 35 V HN 0.936 nan 8.190 nan 0.000 0.447 36 T N 1.069 115.502 114.554 -0.201 0.000 3.532 36 T HA 0.660 5.010 4.350 -0.000 0.000 0.241 36 T C -0.156 174.493 174.700 -0.084 0.000 1.238 36 T CA -0.113 61.919 62.100 -0.113 0.000 1.405 36 T CB 0.553 69.367 68.868 -0.090 0.000 0.971 36 T HN 0.791 nan 8.240 nan 0.000 0.640 37 A N 1.241 124.014 122.820 -0.079 0.000 2.310 37 A HA 0.522 4.841 4.320 -0.000 0.000 0.299 37 A C 1.167 178.702 177.584 -0.081 0.000 1.147 37 A CA -0.769 51.238 52.037 -0.051 0.000 0.818 37 A CB 0.742 19.732 19.000 -0.017 0.000 1.096 37 A HN 0.594 nan 8.150 nan 0.000 0.495 38 Q N 0.300 120.029 119.800 -0.119 0.000 2.389 38 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 38 Q C -0.432 175.279 176.000 -0.482 0.000 0.944 38 Q CA 0.864 56.504 55.803 -0.271 0.000 0.908 38 Q CB 0.188 28.753 28.738 -0.288 0.000 1.002 38 Q HN 0.772 nan 8.270 nan 0.000 0.493 39 H N -0.382 118.683 119.070 -0.009 0.000 2.429 39 H HA 0.185 4.741 4.556 -0.000 0.000 0.231 39 H C 0.390 175.717 175.328 -0.001 0.000 1.416 39 H CA -0.254 55.791 56.048 -0.005 0.000 1.443 39 H CB 0.794 30.554 29.762 -0.004 0.000 1.591 39 H HN 0.027 nan 8.280 nan 0.000 0.507 40 R N 1.802 122.346 120.500 0.073 0.000 2.112 40 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 40 R C 0.309 176.646 176.300 0.062 0.000 1.137 40 R CA 1.763 57.889 56.100 0.044 0.000 0.944 40 R CB -0.019 30.290 30.300 0.016 0.000 0.857 40 R HN 0.586 nan 8.270 nan 0.000 0.435 44 D N 1.212 121.662 120.400 0.083 0.000 2.092 44 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 44 D C 1.802 178.166 176.300 0.106 0.000 0.994 44 D CA 1.484 55.534 54.000 0.083 0.000 0.828 44 D CB 0.164 41.002 40.800 0.063 0.000 0.963 44 D HN 0.341 nan 8.370 nan 0.000 0.450 45 Q N 0.736 120.602 119.800 0.109 0.000 2.014 45 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 45 Q C 2.465 178.579 176.000 0.190 0.000 0.993 45 Q CA 1.338 57.223 55.803 0.136 0.000 0.850 45 Q CB -0.250 28.570 28.738 0.137 0.000 0.916 45 Q HN 0.134 nan 8.270 nan 0.000 0.417 46 V N 1.447 121.476 119.914 0.192 0.000 2.287 46 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 46 V C 2.547 178.808 176.094 0.278 0.000 1.053 46 V CA 1.705 64.144 62.300 0.232 0.000 1.027 46 V CB -0.687 31.179 31.823 0.071 0.000 0.646 46 V HN 0.326 nan 8.190 nan 0.000 0.447 47 L N -0.069 121.272 121.223 0.196 0.000 1.994 47 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 47 L C 2.630 179.633 176.870 0.223 0.000 1.071 47 L CA 1.981 56.939 54.840 0.197 0.000 0.745 47 L CB -0.723 41.427 42.059 0.152 0.000 0.892 47 L HN 0.299 nan 8.230 nan 0.000 0.431 48 K N 0.640 121.149 120.400 0.181 0.000 2.152 48 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 48 K C 1.891 178.609 176.600 0.196 0.000 1.048 48 K CA 1.424 57.806 56.287 0.160 0.000 0.933 48 K CB -0.529 32.041 32.500 0.118 0.000 0.721 48 K HN 0.017 nan 8.250 nan 0.000 0.447 49 L N -0.217 121.151 121.223 0.242 0.000 2.191 49 L HA 0.014 4.353 4.340 -0.000 0.000 0.212 49 L C 1.024 178.007 176.870 0.188 0.000 1.103 49 L CA 1.639 56.617 54.840 0.230 0.000 0.769 49 L CB -0.341 41.903 42.059 0.309 0.000 0.908 49 L HN 0.190 nan 8.230 nan 0.000 0.438 50 F N -1.646 118.407 119.950 0.173 0.000 2.683 50 F HA 0.229 4.756 4.527 -0.000 0.000 0.306 50 F C 1.268 177.133 175.800 0.109 0.000 1.102 50 F CA -0.139 57.866 58.000 0.008 0.000 1.244 50 F CB -0.163 38.726 39.000 -0.186 0.000 1.029 50 F HN -0.147 nan 8.300 nan 0.000 0.545 51 S N 1.348 117.208 115.700 0.268 0.000 3.706 51 S HA -0.209 4.261 4.470 -0.000 0.000 0.363 51 S C 0.005 174.698 174.600 0.155 0.000 0.999 51 S CA 0.211 58.526 58.200 0.192 0.000 1.143 51 S CB -2.088 61.228 63.200 0.193 0.000 0.902 51 S HN 0.312 nan 8.310 nan 0.000 0.476 52 I N 1.146 121.811 120.570 0.158 0.000 2.336 52 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 52 I C 0.229 176.393 176.117 0.078 0.000 0.991 52 I CA -0.734 60.633 61.300 0.112 0.000 1.227 52 I CB 1.613 39.690 38.000 0.128 0.000 1.366 52 I HN 0.011 nan 8.210 nan 0.000 0.466 53 V N 7.727 127.663 119.914 0.038 0.000 2.284 53 V HA 0.251 4.371 4.120 -0.000 0.000 0.274 53 V C -2.032 174.045 176.094 -0.029 0.000 1.023 53 V CA -1.635 60.668 62.300 0.005 0.000 0.808 53 V CB 0.883 32.701 31.823 -0.009 0.000 1.035 53 V HN 0.629 nan 8.190 nan 0.000 0.445 54 P HA 0.097 nan 4.420 nan 0.000 0.260 54 P C -0.068 177.151 177.300 -0.135 0.000 1.185 54 P CA 0.215 63.269 63.100 -0.076 0.000 0.763 54 P CB 1.076 32.721 31.700 -0.091 0.000 0.776 55 D N 1.338 121.627 120.400 -0.185 0.000 2.269 55 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 55 D C -0.122 175.770 176.300 -0.680 0.000 0.963 55 D CA 1.545 55.296 54.000 -0.414 0.000 0.864 55 D CB -0.233 40.279 40.800 -0.480 0.000 0.936 55 D HN 0.456 nan 8.370 nan 0.000 0.505 56 Y N -0.327 119.892 120.300 -0.134 0.000 2.457 56 Y HA 0.342 4.892 4.550 -0.000 0.000 0.343 56 Y C -0.759 175.068 175.900 -0.122 0.000 0.994 56 Y CA -1.165 56.864 58.100 -0.117 0.000 1.031 56 Y CB 1.858 40.249 38.460 -0.115 0.000 1.246 56 Y HN -0.301 nan 8.280 nan 0.000 0.449 57 D N 3.806 124.235 120.400 0.048 0.000 2.375 57 D HA 0.245 4.885 4.640 -0.000 0.000 0.259 57 D C -1.190 175.105 176.300 -0.009 0.000 1.235 57 D CA -0.129 53.862 54.000 -0.014 0.000 0.924 57 D CB 0.944 41.723 40.800 -0.036 0.000 1.143 57 D HN 0.539 nan 8.370 nan 0.000 0.529 58 L N 3.199 124.407 121.223 -0.024 0.000 2.315 58 L HA 0.174 4.514 4.340 -0.000 0.000 0.283 58 L C 0.674 177.519 176.870 -0.043 0.000 1.089 58 L CA -0.222 54.600 54.840 -0.029 0.000 0.833 58 L CB 0.708 42.742 42.059 -0.042 0.000 1.170 58 L HN 0.198 nan 8.230 nan 0.000 0.442 59 N N 5.925 124.604 118.700 -0.035 0.000 2.602 59 N HA 0.253 4.993 4.740 -0.000 0.000 0.238 59 N C 0.020 175.499 175.510 -0.051 0.000 1.084 59 N CA -0.161 52.863 53.050 -0.043 0.000 0.952 59 N CB 0.389 38.856 38.487 -0.033 0.000 1.244 59 N HN 0.478 nan 8.380 nan 0.000 0.512 63 P HA 0.184 nan 4.420 nan 0.000 0.285 63 P C 0.402 177.699 177.300 -0.005 0.000 1.282 63 P CA 1.083 64.156 63.100 -0.045 0.000 0.778 63 P CB 0.288 31.980 31.700 -0.014 0.000 1.222 64 G N -0.906 107.899 108.800 0.008 0.000 2.187 64 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 64 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 64 G C 1.007 175.917 174.900 0.016 0.000 1.000 64 G CA 0.855 45.967 45.100 0.020 0.000 0.718 64 G HN 0.675 nan 8.290 nan 0.000 0.519 65 Q N -0.390 119.411 119.800 0.002 0.000 2.137 65 Q HA 0.396 4.736 4.340 -0.000 0.000 0.198 65 Q C 1.341 177.347 176.000 0.009 0.000 0.960 65 Q CA 1.589 57.393 55.803 0.001 0.000 0.847 65 Q CB 0.067 28.797 28.738 -0.014 0.000 0.915 65 Q HN 1.882 nan 8.270 nan 0.000 0.448 66 G N -1.008 107.797 108.800 0.008 0.000 2.525 66 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.685 66 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.685 66 G C -0.067 174.831 174.900 -0.002 0.000 1.285 66 G CA -0.306 44.805 45.100 0.017 0.000 0.849 66 G HN 0.166 nan 8.290 nan 0.000 0.653 67 L N 0.425 121.643 121.223 -0.008 0.000 2.046 67 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 67 L C 3.182 180.041 176.870 -0.018 0.000 1.077 67 L CA 2.218 57.035 54.840 -0.039 0.000 0.747 67 L CB -0.948 41.069 42.059 -0.069 0.000 0.896 67 L HN 0.734 nan 8.230 nan 0.000 0.432 68 T N -0.689 113.870 114.554 0.009 0.000 2.708 68 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 68 T C 1.787 176.491 174.700 0.006 0.000 1.037 68 T CA 1.463 63.572 62.100 0.014 0.000 1.146 68 T CB -0.142 68.743 68.868 0.030 0.000 0.865 68 T HN 0.267 nan 8.240 nan 0.000 0.435 69 E N 0.875 121.078 120.200 0.005 0.000 2.077 69 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 69 E C 2.099 178.693 176.600 -0.010 0.000 0.989 69 E CA 0.700 57.100 56.400 0.000 0.000 0.800 69 E CB -0.431 29.270 29.700 0.000 0.000 0.746 69 E HN 0.495 nan 8.360 nan 0.000 0.452 70 I N 0.404 120.964 120.570 -0.018 0.000 2.252 70 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 70 I C 2.000 178.099 176.117 -0.029 0.000 1.102 70 I CA 1.229 62.512 61.300 -0.028 0.000 1.385 70 I CB -0.440 37.537 38.000 -0.038 0.000 1.064 70 I HN 0.105 nan 8.210 nan 0.000 0.414 71 T N 0.284 114.821 114.554 -0.028 0.000 2.699 71 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 71 T C 2.035 176.727 174.700 -0.014 0.000 1.036 71 T CA 1.683 63.766 62.100 -0.028 0.000 1.147 71 T CB -0.427 68.426 68.868 -0.025 0.000 0.862 71 T HN 0.419 nan 8.240 nan 0.000 0.446 72 C N 0.931 120.229 119.300 -0.003 0.000 2.453 72 C HA 0.039 4.498 4.460 -0.000 0.000 0.277 72 C C 2.888 177.879 174.990 0.001 0.000 1.262 72 C CA 0.270 59.292 59.018 0.008 0.000 1.718 72 C CB -0.954 26.794 27.740 0.012 0.000 2.031 72 C HN 0.534 nan 8.230 nan 0.000 0.480 73 R N 0.600 121.095 120.500 -0.008 0.000 2.091 73 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 73 R C 2.066 178.356 176.300 -0.017 0.000 1.136 73 R CA 1.328 57.421 56.100 -0.013 0.000 0.959 73 R CB -0.294 29.994 30.300 -0.020 0.000 0.856 73 R HN 0.467 nan 8.270 nan 0.000 0.437 74 I N 0.921 121.477 120.570 -0.023 0.000 2.202 74 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 74 I C 2.354 178.458 176.117 -0.022 0.000 1.091 74 I CA 1.400 62.682 61.300 -0.030 0.000 1.368 74 I CB -0.906 37.071 38.000 -0.039 0.000 1.058 74 I HN 0.218 nan 8.210 nan 0.000 0.410 75 L N 0.437 121.653 121.223 -0.010 0.000 2.017 75 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 75 L C 2.531 179.414 176.870 0.022 0.000 1.073 75 L CA 1.515 56.361 54.840 0.011 0.000 0.745 75 L CB -0.530 41.551 42.059 0.037 0.000 0.894 75 L HN 0.274 nan 8.230 nan 0.000 0.432 76 E N -0.291 119.919 120.200 0.016 0.000 2.106 76 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 76 E C 2.212 178.814 176.600 0.002 0.000 0.984 76 E CA 0.978 57.387 56.400 0.014 0.000 0.806 76 E CB -0.278 29.428 29.700 0.011 0.000 0.750 76 E HN 0.543 nan 8.360 nan 0.000 0.458 77 G N 0.921 109.716 108.800 -0.008 0.000 2.430 77 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 77 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 77 G C 1.541 176.421 174.900 -0.033 0.000 1.146 77 G CA 0.087 45.176 45.100 -0.018 0.000 0.793 77 G HN 0.076 nan 8.290 nan 0.000 0.537 78 L N -0.112 121.089 121.223 -0.037 0.000 2.240 78 L HA 0.087 4.427 4.340 -0.000 0.000 0.211 78 L C 2.759 179.600 176.870 -0.049 0.000 1.106 78 L CA 0.787 55.591 54.840 -0.059 0.000 0.793 78 L CB -0.174 41.854 42.059 -0.051 0.000 0.927 78 L HN 0.223 nan 8.230 nan 0.000 0.446 79 K N 0.654 121.045 120.400 -0.015 0.000 2.001 79 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 79 K C -0.535 176.056 176.600 -0.014 0.000 1.050 79 K CA 2.074 58.361 56.287 0.000 0.000 0.934 79 K CB -0.908 31.605 32.500 0.022 0.000 0.718 79 K HN 0.179 nan 8.250 nan 0.000 0.443 80 P HA -0.166 nan 4.420 nan 0.000 0.217 80 P C 1.530 178.811 177.300 -0.031 0.000 1.150 80 P CA 1.485 64.579 63.100 -0.009 0.000 0.832 80 P CB -0.116 31.586 31.700 0.003 0.000 0.787 81 I N -0.463 120.050 120.570 -0.096 0.000 2.142 81 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 81 I C 2.698 178.727 176.117 -0.147 0.000 1.078 81 I CA 1.324 62.479 61.300 -0.242 0.000 1.343 81 I CB -0.761 36.935 38.000 -0.506 0.000 1.046 81 I HN -0.149 nan 8.210 nan 0.000 0.405 82 L N 0.590 121.758 121.223 -0.092 0.000 2.079 82 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 82 L C 2.846 179.713 176.870 -0.005 0.000 1.081 82 L CA 1.339 56.161 54.840 -0.030 0.000 0.752 82 L CB -0.761 41.283 42.059 -0.025 0.000 0.896 82 L HN 0.255 nan 8.230 nan 0.000 0.433 83 A N -0.371 122.447 122.820 -0.004 0.000 1.898 83 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 83 A C 2.297 179.899 177.584 0.030 0.000 1.181 83 A CA 1.788 53.829 52.037 0.007 0.000 0.620 83 A CB -0.428 18.575 19.000 0.006 0.000 0.819 83 A HN 0.488 nan 8.150 nan 0.000 0.442 84 E N -1.368 118.865 120.200 0.054 0.000 2.006 84 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 84 E C 1.855 178.563 176.600 0.180 0.000 0.993 84 E CA 1.292 57.754 56.400 0.104 0.000 0.808 84 E CB -0.326 29.448 29.700 0.123 0.000 0.764 84 E HN 0.475 nan 8.360 nan 0.000 0.449 85 F N 1.507 121.460 119.950 0.005 0.000 2.186 85 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 85 F C 0.519 176.325 175.800 0.010 0.000 1.090 85 F CA 1.077 59.093 58.000 0.027 0.000 1.307 85 F CB 0.108 39.119 39.000 0.018 0.000 1.019 85 F HN -0.073 nan 8.300 nan 0.000 0.489 86 K N 0.898 121.250 120.400 -0.080 0.000 3.419 86 K HA -0.158 4.162 4.320 -0.000 0.000 0.272 86 K C -2.491 173.878 176.600 -0.385 0.000 0.973 86 K CA 0.588 56.766 56.287 -0.181 0.000 0.749 86 K CB -2.244 30.187 32.500 -0.115 0.000 1.403 86 K HN 0.301 nan 8.250 nan 0.000 0.456 87 P HA 0.129 nan 4.420 nan 0.000 0.274 87 P C 0.302 177.483 177.300 -0.199 0.000 1.237 87 P CA -0.163 62.646 63.100 -0.486 0.000 0.793 87 P CB 0.676 32.175 31.700 -0.334 0.000 0.977 88 D N -0.391 119.929 120.400 -0.132 0.000 2.347 88 D HA 0.081 4.721 4.640 -0.000 0.000 0.213 88 D C 0.251 176.574 176.300 0.038 0.000 0.985 88 D CA 0.817 54.802 54.000 -0.025 0.000 0.879 88 D CB 0.610 41.416 40.800 0.011 0.000 0.919 88 D HN 0.067 nan 8.370 nan 0.000 0.526 89 V N 0.620 120.546 119.914 0.020 0.000 2.950 89 V HA 0.200 4.320 4.120 -0.000 0.000 0.295 89 V C -1.587 174.529 176.094 0.035 0.000 1.297 89 V CA -0.713 61.615 62.300 0.047 0.000 0.962 89 V CB 2.464 34.296 31.823 0.016 0.000 1.081 89 V HN -0.278 nan 8.190 nan 0.000 0.432 90 V N 7.294 127.239 119.914 0.052 0.000 2.417 90 V HA 0.554 4.673 4.120 -0.000 0.000 0.291 90 V C -0.211 175.920 176.094 0.062 0.000 1.024 90 V CA -0.531 61.802 62.300 0.055 0.000 0.861 90 V CB 1.622 33.472 31.823 0.046 0.000 0.985 90 V HN 0.700 nan 8.190 nan 0.000 0.436 91 L N 6.271 127.532 121.223 0.064 0.000 2.287 91 L HA 0.726 5.066 4.340 -0.000 0.000 0.287 91 L C -0.197 176.742 176.870 0.113 0.000 1.022 91 L CA -0.649 54.243 54.840 0.087 0.000 0.814 91 L CB 1.662 43.743 42.059 0.037 0.000 1.217 91 L HN 0.600 nan 8.230 nan 0.000 0.420 92 V N -0.812 119.185 119.914 0.139 0.000 3.046 92 V HA 0.637 4.757 4.120 -0.000 0.000 0.316 92 V C -0.893 175.354 176.094 0.254 0.000 1.104 92 V CA -0.648 61.744 62.300 0.153 0.000 1.006 92 V CB 2.118 33.977 31.823 0.060 0.000 1.058 92 V HN 0.784 nan 8.190 nan 0.000 0.440 93 H N 0.069 119.224 119.070 0.142 0.000 2.821 93 H HA 0.640 5.196 4.556 -0.000 0.000 0.373 93 H C 0.428 175.849 175.328 0.156 0.000 1.165 93 H CA 0.635 56.773 56.048 0.151 0.000 1.154 93 H CB 1.849 31.635 29.762 0.041 0.000 1.765 93 H HN 1.521 nan 8.280 nan 0.000 0.549 94 G N 3.217 111.593 108.800 -0.708 0.000 2.596 94 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.295 94 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.295 94 G C -0.087 174.845 174.900 0.054 0.000 1.240 94 G CA 0.877 45.780 45.100 -0.329 0.000 0.985 94 G HN 0.863 nan 8.290 nan 0.000 0.555 95 D N -0.112 120.317 120.400 0.048 0.000 2.819 95 D HA 0.391 5.031 4.640 -0.000 0.000 0.326 95 D C 0.903 177.206 176.300 0.004 0.000 1.408 95 D CA 0.772 54.790 54.000 0.031 0.000 0.811 95 D CB -0.513 40.297 40.800 0.016 0.000 1.148 95 D HN 0.878 nan 8.370 nan 0.000 0.457 96 T N -4.073 110.492 114.554 0.018 0.000 2.862 96 T HA 0.312 4.662 4.350 -0.000 0.000 0.276 96 T C 1.299 175.971 174.700 -0.046 0.000 0.974 96 T CA -0.331 61.763 62.100 -0.010 0.000 0.966 96 T CB 1.362 70.242 68.868 0.020 0.000 1.072 96 T HN -0.125 nan 8.240 nan 0.000 0.538 97 T N 1.017 115.531 114.554 -0.067 0.000 2.904 97 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 97 T C 2.311 176.973 174.700 -0.062 0.000 1.059 97 T CA 1.796 63.846 62.100 -0.084 0.000 1.137 97 T CB -0.776 68.034 68.868 -0.098 0.000 0.879 97 T HN 0.954 nan 8.240 nan 0.000 0.467 98 T N -0.193 114.336 114.554 -0.041 0.000 2.904 98 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 98 T C 2.108 176.791 174.700 -0.029 0.000 1.059 98 T CA 1.438 63.518 62.100 -0.033 0.000 1.137 98 T CB -0.866 67.990 68.868 -0.020 0.000 0.879 98 T HN 0.214 nan 8.240 nan 0.000 0.467 99 T N 2.093 116.638 114.554 -0.015 0.000 2.777 99 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 99 T C 1.747 176.401 174.700 -0.076 0.000 1.040 99 T CA 1.227 63.315 62.100 -0.020 0.000 1.141 99 T CB -0.490 68.382 68.868 0.007 0.000 0.868 99 T HN 0.258 nan 8.240 nan 0.000 0.444 100 L N 1.646 122.817 121.223 -0.088 0.000 1.994 100 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 100 L C 2.584 179.386 176.870 -0.113 0.000 1.071 100 L CA 2.093 56.864 54.840 -0.114 0.000 0.745 100 L CB -1.226 40.768 42.059 -0.107 0.000 0.892 100 L HN 0.200 nan 8.230 nan 0.000 0.431 101 A N -1.692 121.073 122.820 -0.093 0.000 1.972 101 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 101 A C 2.236 179.764 177.584 -0.093 0.000 1.169 101 A CA 2.167 54.149 52.037 -0.092 0.000 0.635 101 A CB -1.166 17.794 19.000 -0.066 0.000 0.810 101 A HN 0.544 nan 8.150 nan 0.000 0.446 102 T N -0.206 114.305 114.554 -0.072 0.000 2.777 102 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 102 T C 2.256 176.917 174.700 -0.064 0.000 1.040 102 T CA 1.613 63.679 62.100 -0.058 0.000 1.141 102 T CB -0.268 68.580 68.868 -0.034 0.000 0.868 102 T HN 0.475 nan 8.240 nan 0.000 0.444 103 S N 1.209 116.858 115.700 -0.085 0.000 2.382 103 S HA -0.033 4.436 4.470 -0.000 0.000 0.228 103 S C 1.899 176.446 174.600 -0.089 0.000 1.027 103 S CA 0.682 58.829 58.200 -0.088 0.000 0.991 103 S CB -0.409 62.705 63.200 -0.142 0.000 0.823 103 S HN 0.225 nan 8.310 nan 0.000 0.469 104 L N 1.523 122.646 121.223 -0.166 0.000 2.093 104 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 104 L C 2.327 178.977 176.870 -0.368 0.000 1.085 104 L CA 1.574 56.230 54.840 -0.306 0.000 0.755 104 L CB -0.912 40.914 42.059 -0.388 0.000 0.904 104 L HN 0.246 nan 8.230 nan 0.000 0.435 105 A N -0.605 122.095 122.820 -0.200 0.000 1.902 105 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 105 A C 2.449 180.030 177.584 -0.005 0.000 1.181 105 A CA 1.712 53.697 52.037 -0.087 0.000 0.623 105 A CB -1.118 17.858 19.000 -0.041 0.000 0.818 105 A HN 0.511 nan 8.150 nan 0.000 0.443 106 A N -1.060 121.761 122.820 0.002 0.000 1.877 106 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 106 A C 2.050 179.677 177.584 0.072 0.000 1.186 106 A CA 1.692 53.750 52.037 0.035 0.000 0.620 106 A CB -0.821 18.204 19.000 0.041 0.000 0.822 106 A HN 0.693 nan 8.150 nan 0.000 0.443 107 F N -0.411 119.508 119.950 -0.052 0.000 2.120 107 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 107 F C 1.977 177.860 175.800 0.137 0.000 1.095 107 F CA 1.640 59.639 58.000 -0.003 0.000 1.249 107 F CB -0.412 38.543 39.000 -0.074 0.000 0.995 107 F HN 0.342 nan 8.300 nan 0.000 0.480 108 Y N 0.270 120.554 120.300 -0.027 0.000 2.639 108 Y HA -0.079 4.471 4.550 -0.000 0.000 0.297 108 Y C 1.803 177.616 175.900 -0.146 0.000 1.151 108 Y CA 0.857 58.892 58.100 -0.108 0.000 1.335 108 Y CB -1.010 37.455 38.460 0.008 0.000 0.994 108 Y HN 0.381 nan 8.280 nan 0.000 0.548 109 Q N -0.904 118.907 119.800 0.018 0.000 2.118 109 Q HA 0.200 4.540 4.340 -0.000 0.000 0.219 109 Q C -0.051 175.910 176.000 -0.066 0.000 0.794 109 Q CA -0.210 55.578 55.803 -0.025 0.000 1.035 109 Q CB 0.661 29.400 28.738 0.002 0.000 1.177 109 Q HN 0.208 nan 8.270 nan 0.000 0.478 110 R N 0.605 121.030 120.500 -0.126 0.000 3.422 110 R HA -0.173 4.166 4.340 -0.000 0.000 0.267 110 R C -0.763 175.513 176.300 -0.039 0.000 1.074 110 R CA 0.547 56.570 56.100 -0.128 0.000 0.718 110 R CB -2.018 28.206 30.300 -0.127 0.000 1.157 110 R HN 0.281 nan 8.270 nan 0.000 0.440 111 I N 2.222 122.788 120.570 -0.006 0.000 2.297 111 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 111 I C -1.480 174.679 176.117 0.070 0.000 1.033 111 I CA -2.346 58.968 61.300 0.022 0.000 1.253 111 I CB 0.945 38.951 38.000 0.009 0.000 1.396 111 I HN -0.168 nan 8.210 nan 0.000 0.476 112 P HA -0.009 nan 4.420 nan 0.000 0.266 112 P C -0.550 176.848 177.300 0.164 0.000 1.193 112 P CA 0.062 63.252 63.100 0.151 0.000 0.770 112 P CB 0.980 32.803 31.700 0.204 0.000 0.836 113 V N 2.138 122.146 119.914 0.156 0.000 2.555 113 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 113 V C 0.807 177.001 176.094 0.167 0.000 1.038 113 V CA -0.385 61.987 62.300 0.120 0.000 0.887 113 V CB 1.896 33.745 31.823 0.044 0.000 0.991 113 V HN 0.779 nan 8.190 nan 0.000 0.434 114 G N 1.546 110.446 108.800 0.167 0.000 2.370 114 G HA2 0.479 4.439 3.960 -0.000 0.000 0.317 114 G HA3 0.479 4.439 3.960 -0.000 0.000 0.317 114 G C -0.891 174.148 174.900 0.231 0.000 1.162 114 G CA -0.329 44.898 45.100 0.211 0.000 0.922 114 G HN 0.840 nan 8.290 nan 0.000 0.454 115 H N 2.748 121.803 119.070 -0.025 0.000 2.556 115 H HA 0.433 4.989 4.556 -0.000 0.000 0.310 115 H C -0.488 174.937 175.328 0.162 0.000 1.057 115 H CA -0.676 55.379 56.048 0.010 0.000 1.264 115 H CB 1.305 31.002 29.762 -0.108 0.000 1.404 115 H HN 0.227 nan 8.280 nan 0.000 0.462 116 V N 5.211 125.285 119.914 0.266 0.000 2.607 116 V HA 0.009 4.129 4.120 -0.000 0.000 0.289 116 V C 0.599 176.567 176.094 -0.209 0.000 1.053 116 V CA -0.327 62.072 62.300 0.165 0.000 0.996 116 V CB 1.276 33.225 31.823 0.210 0.000 0.995 116 V HN 1.015 nan 8.190 nan 0.000 0.476 117 E N 1.472 121.598 120.200 -0.124 0.000 2.313 117 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 117 E C -0.291 176.089 176.600 -0.367 0.000 1.406 117 E CA 0.428 56.707 56.400 -0.201 0.000 0.668 117 E CB -0.653 28.890 29.700 -0.261 0.000 1.135 117 E HN 0.957 nan 8.360 nan 0.000 0.375 118 A N 0.598 123.240 122.820 -0.296 0.000 2.330 118 A HA 0.758 5.078 4.320 -0.000 0.000 0.327 118 A C 1.046 178.554 177.584 -0.127 0.000 1.155 118 A CA 0.398 52.229 52.037 -0.344 0.000 0.803 118 A CB 1.779 20.577 19.000 -0.336 0.000 1.208 118 A HN 0.948 nan 8.150 nan 0.000 0.477 119 G N 0.586 109.331 108.800 -0.093 0.000 2.198 119 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.156 119 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.156 119 G C -0.562 174.322 174.900 -0.026 0.000 1.012 119 G CA -0.275 44.795 45.100 -0.050 0.000 0.692 119 G HN 0.731 nan 8.290 nan 0.000 0.492 120 L N 2.282 123.489 121.223 -0.027 0.000 2.257 120 L HA 0.793 5.133 4.340 -0.000 0.000 0.290 120 L C 0.621 177.492 176.870 0.002 0.000 1.044 120 L CA -0.385 54.450 54.840 -0.008 0.000 0.810 120 L CB 0.919 42.967 42.059 -0.018 0.000 1.193 120 L HN 0.112 nan 8.230 nan 0.000 0.425 121 R N 1.097 121.602 120.500 0.008 0.000 2.922 121 R HA 0.782 5.122 4.340 -0.000 0.000 0.256 121 R C 0.522 176.833 176.300 0.018 0.000 1.138 121 R CA 0.052 56.160 56.100 0.013 0.000 0.995 121 R CB 1.612 31.918 30.300 0.009 0.000 1.226 121 R HN 0.631 nan 8.270 nan 0.000 0.481 122 T N -5.216 109.350 114.554 0.020 0.000 3.123 122 T HA 0.178 4.528 4.350 -0.000 0.000 0.266 122 T C 1.088 175.801 174.700 0.022 0.000 0.873 122 T CA 0.775 62.889 62.100 0.024 0.000 0.854 122 T CB 0.501 69.389 68.868 0.033 0.000 1.254 122 T HN 0.795 nan 8.240 nan 0.000 0.570 123 G N 1.558 110.367 108.800 0.016 0.000 2.320 123 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 123 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 123 G C -0.197 174.709 174.900 0.009 0.000 1.033 123 G CA 0.231 45.338 45.100 0.011 0.000 0.620 123 G HN 0.731 nan 8.290 nan 0.000 0.517 124 D N 0.808 121.221 120.400 0.021 0.000 2.313 124 D HA 0.429 5.069 4.640 -0.000 0.000 0.239 124 D C 1.569 177.867 176.300 -0.004 0.000 1.142 124 D CA -0.476 53.542 54.000 0.030 0.000 0.847 124 D CB 1.246 42.087 40.800 0.067 0.000 1.082 124 D HN 0.170 nan 8.370 nan 0.000 0.480 125 L N 5.072 126.235 121.223 -0.100 0.000 2.265 125 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 125 L C 0.608 177.304 176.870 -0.289 0.000 1.117 125 L CA 1.664 56.344 54.840 -0.266 0.000 0.782 125 L CB -0.335 41.421 42.059 -0.506 0.000 0.914 125 L HN 0.429 nan 8.230 nan 0.000 0.441 126 Y N -1.686 118.688 120.300 0.123 0.000 2.507 126 Y HA 0.440 4.990 4.550 -0.000 0.000 0.254 126 Y C 0.684 176.679 175.900 0.159 0.000 1.171 126 Y CA -0.154 58.038 58.100 0.153 0.000 1.238 126 Y CB 0.305 38.779 38.460 0.024 0.000 1.148 126 Y HN 0.166 nan 8.280 nan 0.000 0.525 127 S N 1.964 117.798 115.700 0.223 0.000 2.653 127 S HA 0.361 4.831 4.470 -0.000 0.000 0.268 127 S C -3.187 171.483 174.600 0.115 0.000 1.153 127 S CA -1.258 57.046 58.200 0.174 0.000 1.036 127 S CB 1.104 64.383 63.200 0.132 0.000 1.103 127 S HN -0.118 nan 8.310 nan 0.000 0.466 128 P HA 0.298 nan 4.420 nan 0.000 0.278 128 P C -1.246 176.179 177.300 0.209 0.000 1.238 128 P CA -0.334 62.855 63.100 0.149 0.000 0.794 128 P CB 0.519 32.279 31.700 0.101 0.000 0.955 129 W N 6.108 127.443 121.300 0.058 0.000 2.532 129 W HA 0.428 5.088 4.660 -0.000 0.000 0.321 129 W C -1.754 174.796 176.519 0.052 0.000 1.037 129 W CA -1.990 55.395 57.345 0.067 0.000 1.220 129 W CB 1.802 31.335 29.460 0.121 0.000 1.361 129 W HN 0.311 nan 8.180 nan 0.000 0.468 130 P HA 0.058 nan 4.420 nan 0.000 0.261 130 P C 0.522 177.669 177.300 -0.255 0.000 1.268 130 P CA 0.595 63.295 63.100 -0.666 0.000 0.833 130 P CB 0.736 31.908 31.700 -0.879 0.000 1.231 131 E N 1.258 121.377 120.200 -0.135 0.000 2.049 131 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 131 E C 1.987 178.567 176.600 -0.033 0.000 1.007 131 E CA 1.708 58.071 56.400 -0.061 0.000 0.809 131 E CB -0.684 29.007 29.700 -0.014 0.000 0.749 131 E HN 0.270 nan 8.360 nan 0.000 0.450 132 E N 0.341 120.537 120.200 -0.006 0.000 2.070 132 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 132 E C 1.833 178.422 176.600 -0.017 0.000 1.004 132 E CA 1.776 58.177 56.400 0.003 0.000 0.805 132 E CB -0.431 29.282 29.700 0.021 0.000 0.744 132 E HN 0.258 nan 8.360 nan 0.000 0.451 133 A N 0.228 123.022 122.820 -0.043 0.000 1.968 133 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 133 A C 1.994 179.543 177.584 -0.057 0.000 1.169 133 A CA 1.304 53.308 52.037 -0.055 0.000 0.638 133 A CB -0.564 18.393 19.000 -0.072 0.000 0.812 133 A HN 0.252 nan 8.150 nan 0.000 0.446 134 N N 0.612 119.267 118.700 -0.075 0.000 2.043 134 N HA -0.207 4.532 4.740 -0.000 0.000 0.193 134 N C 1.943 177.422 175.510 -0.052 0.000 1.037 134 N CA 1.963 54.966 53.050 -0.078 0.000 0.851 134 N CB -0.531 37.906 38.487 -0.085 0.000 1.027 134 N HN 0.757 nan 8.380 nan 0.000 0.422 135 R N -0.109 120.387 120.500 -0.007 0.000 2.092 135 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 135 R C 1.805 178.148 176.300 0.071 0.000 1.119 135 R CA 1.428 57.566 56.100 0.063 0.000 0.970 135 R CB -1.064 29.290 30.300 0.090 0.000 0.864 135 R HN 0.009 nan 8.270 nan 0.000 0.440 136 T N 2.320 116.901 114.554 0.045 0.000 2.708 136 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 136 T C 1.958 176.732 174.700 0.123 0.000 1.037 136 T CA 1.476 63.624 62.100 0.081 0.000 1.146 136 T CB -0.134 68.772 68.868 0.064 0.000 0.865 136 T HN 0.160 nan 8.240 nan 0.000 0.435 137 L N 0.440 121.686 121.223 0.038 0.000 2.109 137 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 137 L C 2.903 179.745 176.870 -0.048 0.000 1.086 137 L CA 1.077 55.919 54.840 0.004 0.000 0.760 137 L CB -1.225 40.797 42.059 -0.061 0.000 0.910 137 L HN 0.239 nan 8.230 nan 0.000 0.437 138 T N 0.194 114.677 114.554 -0.119 0.000 2.746 138 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 138 T C 1.908 176.474 174.700 -0.223 0.000 1.039 138 T CA 1.437 63.385 62.100 -0.255 0.000 1.142 138 T CB -0.517 68.068 68.868 -0.471 0.000 0.866 138 T HN 0.570 nan 8.240 nan 0.000 0.444 139 G N 0.940 109.691 108.800 -0.082 0.000 2.440 139 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 139 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 139 G C 1.320 176.223 174.900 0.005 0.000 1.154 139 G CA 0.610 45.755 45.100 0.074 0.000 0.767 139 G HN 0.545 nan 8.290 nan 0.000 0.552 140 H N -0.282 118.793 119.070 0.008 0.000 2.559 140 H HA 0.176 4.732 4.556 -0.000 0.000 0.273 140 H C 1.758 177.046 175.328 -0.066 0.000 1.000 140 H CA 0.499 56.535 56.048 -0.020 0.000 1.195 140 H CB 0.334 30.058 29.762 -0.063 0.000 1.368 140 H HN 0.290 nan 8.280 nan 0.000 0.592 141 L N 0.109 121.316 121.223 -0.027 0.000 2.769 141 L HA 0.315 4.655 4.340 -0.000 0.000 0.240 141 L C 0.914 177.756 176.870 -0.046 0.000 1.163 141 L CA -0.268 54.507 54.840 -0.108 0.000 0.962 141 L CB 0.424 42.356 42.059 -0.211 0.000 1.258 141 L HN 0.053 nan 8.230 nan 0.000 0.513 145 H N 4.133 123.008 119.070 -0.324 0.000 2.887 145 H HA 0.362 4.918 4.556 -0.000 0.000 0.300 145 H C -1.478 173.693 175.328 -0.263 0.000 1.038 145 H CA -0.766 55.102 56.048 -0.300 0.000 1.352 145 H CB 0.831 30.488 29.762 -0.175 0.000 1.473 145 H HN 0.408 nan 8.280 nan 0.000 0.503 146 F N 1.679 121.761 119.950 0.221 0.000 2.368 146 F HA 0.198 4.725 4.527 -0.000 0.000 0.362 146 F C 0.883 176.721 175.800 0.062 0.000 1.137 146 F CA -0.342 57.756 58.000 0.164 0.000 1.161 146 F CB 0.607 39.657 39.000 0.084 0.000 1.265 146 F HN 0.169 nan 8.300 nan 0.000 0.530 147 S N 5.209 121.026 115.700 0.194 0.000 2.578 147 S HA 0.305 4.775 4.470 -0.000 0.000 0.283 147 S C -1.492 173.175 174.600 0.111 0.000 1.195 147 S CA -1.076 57.182 58.200 0.097 0.000 1.050 147 S CB 1.678 64.907 63.200 0.048 0.000 1.012 147 S HN 0.376 nan 8.310 nan 0.000 0.511 148 P HA 0.041 nan 4.420 nan 0.000 0.224 148 P C 0.428 177.786 177.300 0.096 0.000 1.157 148 P CA 0.757 63.930 63.100 0.122 0.000 0.799 148 P CB 0.035 31.838 31.700 0.171 0.000 0.809 149 T N -4.476 110.120 114.554 0.070 0.000 2.812 149 T HA 0.335 4.685 4.350 -0.000 0.000 0.294 149 T C 0.803 175.506 174.700 0.005 0.000 1.159 149 T CA -0.515 61.595 62.100 0.017 0.000 1.008 149 T CB 2.026 70.884 68.868 -0.016 0.000 1.289 149 T HN -0.254 nan 8.240 nan 0.000 0.514 150 E N 0.662 120.852 120.200 -0.017 0.000 2.110 150 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 150 E C 1.887 178.476 176.600 -0.018 0.000 0.988 150 E CA 2.270 58.659 56.400 -0.019 0.000 0.804 150 E CB -0.994 28.690 29.700 -0.026 0.000 0.745 150 E HN 0.711 nan 8.360 nan 0.000 0.458 151 T N -0.280 114.266 114.554 -0.012 0.000 2.746 151 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 151 T C 1.931 176.631 174.700 -0.000 0.000 1.039 151 T CA 1.791 63.889 62.100 -0.004 0.000 1.142 151 T CB -0.548 68.326 68.868 0.011 0.000 0.866 151 T HN 0.412 nan 8.240 nan 0.000 0.444 152 S N 1.743 117.451 115.700 0.012 0.000 2.423 152 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 152 S C 2.027 176.611 174.600 -0.027 0.000 1.014 152 S CA 0.777 58.979 58.200 0.003 0.000 0.965 152 S CB -0.373 62.841 63.200 0.023 0.000 0.785 152 S HN 0.522 nan 8.310 nan 0.000 0.495 153 R N 1.153 121.635 120.500 -0.029 0.000 2.073 153 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 153 R C 2.435 178.692 176.300 -0.072 0.000 1.120 153 R CA 1.471 57.536 56.100 -0.059 0.000 0.967 153 R CB -0.407 29.862 30.300 -0.053 0.000 0.862 153 R HN 0.504 nan 8.270 nan 0.000 0.436 154 Q N 0.020 119.790 119.800 -0.051 0.000 2.167 154 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 154 Q C 1.722 177.692 176.000 -0.050 0.000 0.970 154 Q CA 1.258 57.031 55.803 -0.050 0.000 0.855 154 Q CB 0.014 28.732 28.738 -0.034 0.000 0.911 154 Q HN 0.401 nan 8.270 nan 0.000 0.438 155 N N 0.446 119.119 118.700 -0.044 0.000 2.120 155 N HA -0.111 4.628 4.740 -0.000 0.000 0.188 155 N C 1.714 177.184 175.510 -0.066 0.000 1.024 155 N CA 0.985 54.011 53.050 -0.041 0.000 0.852 155 N CB -0.115 38.356 38.487 -0.027 0.000 1.003 155 N HN 0.238 nan 8.380 nan 0.000 0.424 156 L N 0.477 121.640 121.223 -0.099 0.000 2.093 156 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 156 L C 2.219 178.989 176.870 -0.167 0.000 1.085 156 L CA 0.588 55.330 54.840 -0.164 0.000 0.755 156 L CB -0.353 41.569 42.059 -0.228 0.000 0.904 156 L HN 0.120 nan 8.230 nan 0.000 0.435 157 L N -0.478 120.665 121.223 -0.133 0.000 2.083 157 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 157 L C 2.741 179.564 176.870 -0.077 0.000 1.083 157 L CA 1.142 55.914 54.840 -0.113 0.000 0.752 157 L CB -0.391 41.613 42.059 -0.092 0.000 0.899 157 L HN 0.227 nan 8.230 nan 0.000 0.433 158 R N 0.089 120.554 120.500 -0.060 0.000 2.237 158 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 158 R C 1.362 177.649 176.300 -0.022 0.000 1.080 158 R CA 0.796 56.875 56.100 -0.036 0.000 0.995 158 R CB 0.173 30.457 30.300 -0.027 0.000 0.875 158 R HN 0.402 nan 8.270 nan 0.000 0.462 159 E N -0.160 120.021 120.200 -0.031 0.000 2.463 159 E HA -0.028 4.321 4.350 -0.000 0.000 0.193 159 E C -0.273 176.348 176.600 0.034 0.000 1.041 159 E CA -0.127 56.286 56.400 0.022 0.000 0.879 159 E CB 0.288 29.998 29.700 0.018 0.000 0.997 159 E HN 0.219 nan 8.360 nan 0.000 0.478 160 N N 0.510 119.194 118.700 -0.026 0.000 2.776 160 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 160 N C -0.901 174.562 175.510 -0.079 0.000 1.111 160 N CA 0.317 53.346 53.050 -0.034 0.000 0.711 160 N CB -1.536 36.956 38.487 0.007 0.000 1.065 160 N HN -0.049 nan 8.380 nan 0.000 0.556 161 V N 0.615 120.424 119.914 -0.175 0.000 2.686 161 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 161 V C 1.329 177.285 176.094 -0.231 0.000 1.055 161 V CA -0.112 62.018 62.300 -0.282 0.000 1.050 161 V CB 1.056 32.566 31.823 -0.522 0.000 0.984 161 V HN 0.454 nan 8.190 nan 0.000 0.482 162 A N 3.027 125.729 122.820 -0.198 0.000 2.462 162 A HA 0.123 4.443 4.320 -0.000 0.000 0.243 162 A C 1.321 178.786 177.584 -0.199 0.000 1.076 162 A CA -0.106 51.837 52.037 -0.157 0.000 0.773 162 A CB 0.024 18.958 19.000 -0.111 0.000 1.010 162 A HN 0.952 nan 8.150 nan 0.000 0.493 163 D N 1.589 121.891 120.400 -0.164 0.000 2.104 163 D HA -0.175 4.464 4.640 -0.000 0.000 0.194 163 D C 2.201 178.364 176.300 -0.228 0.000 0.994 163 D CA 2.252 56.146 54.000 -0.176 0.000 0.830 163 D CB -0.047 40.681 40.800 -0.121 0.000 0.959 163 D HN 0.653 nan 8.370 nan 0.000 0.452 164 S N -0.706 114.881 115.700 -0.189 0.000 2.507 164 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 164 S C 1.534 175.930 174.600 -0.341 0.000 0.988 164 S CA 0.351 58.430 58.200 -0.203 0.000 0.944 164 S CB -0.012 63.132 63.200 -0.094 0.000 0.762 164 S HN 0.102 nan 8.310 nan 0.000 0.526 165 R N 0.705 121.003 120.500 -0.337 0.000 2.393 165 R HA 0.477 4.817 4.340 -0.000 0.000 0.244 165 R C -0.199 175.801 176.300 -0.499 0.000 0.920 165 R CA -0.146 55.764 56.100 -0.316 0.000 1.076 165 R CB -0.482 29.785 30.300 -0.056 0.000 1.119 165 R HN 0.497 nan 8.270 nan 0.000 0.524 166 I N 1.305 121.457 120.570 -0.697 0.000 2.362 166 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 166 I C -0.818 174.882 176.117 -0.696 0.000 0.994 166 I CA -0.753 60.232 61.300 -0.525 0.000 1.158 166 I CB 1.036 38.852 38.000 -0.306 0.000 1.315 166 I HN -0.218 nan 8.210 nan 0.000 0.451 167 F N 6.164 126.145 119.950 0.052 0.000 2.477 167 F HA 0.455 4.982 4.527 -0.000 0.000 0.335 167 F C 0.121 175.996 175.800 0.124 0.000 1.130 167 F CA -0.895 57.173 58.000 0.114 0.000 0.948 167 F CB 1.213 40.348 39.000 0.224 0.000 1.154 167 F HN 0.169 nan 8.300 nan 0.000 0.439 168 I N 3.475 124.173 120.570 0.214 0.000 2.329 168 I HA 0.073 4.243 4.170 -0.000 0.000 0.295 168 I C 1.107 177.323 176.117 0.164 0.000 1.109 168 I CA 0.302 61.691 61.300 0.147 0.000 1.297 168 I CB 0.294 38.340 38.000 0.076 0.000 1.433 168 I HN 0.802 nan 8.210 nan 0.000 0.509 169 T N 1.307 115.965 114.554 0.174 0.000 2.971 169 T HA 0.390 4.740 4.350 -0.000 0.000 0.252 169 T C 0.885 175.631 174.700 0.076 0.000 1.022 169 T CA 0.194 62.368 62.100 0.124 0.000 0.980 169 T CB 0.627 69.570 68.868 0.125 0.000 1.044 169 T HN 0.884 nan 8.240 nan 0.000 0.501 170 G N 1.653 110.505 108.800 0.087 0.000 2.746 170 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 170 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 170 G C -0.956 173.997 174.900 0.088 0.000 1.350 170 G CA -0.615 44.534 45.100 0.081 0.000 0.837 170 G HN 0.566 nan 8.290 nan 0.000 0.564 171 N N 0.057 118.821 118.700 0.107 0.000 2.488 171 N HA 0.351 5.090 4.740 -0.000 0.000 0.274 171 N C 2.031 177.572 175.510 0.052 0.000 1.111 171 N CA 0.558 53.660 53.050 0.088 0.000 0.974 171 N CB 1.203 39.751 38.487 0.100 0.000 1.089 171 N HN 0.979 nan 8.380 nan 0.000 0.465 172 T N -0.184 114.384 114.554 0.022 0.000 2.962 172 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 172 T C 1.854 176.541 174.700 -0.022 0.000 1.088 172 T CA 0.790 62.874 62.100 -0.026 0.000 1.127 172 T CB -0.346 68.467 68.868 -0.091 0.000 0.883 172 T HN 0.247 nan 8.240 nan 0.000 0.493 173 V N 1.053 120.963 119.914 -0.006 0.000 2.546 173 V HA -0.124 3.995 4.120 -0.000 0.000 0.254 173 V C 2.313 178.452 176.094 0.075 0.000 1.076 173 V CA 1.571 63.876 62.300 0.008 0.000 1.087 173 V CB -0.577 31.254 31.823 0.014 0.000 0.674 173 V HN 0.625 nan 8.190 nan 0.000 0.470 174 I N -0.285 120.331 120.570 0.077 0.000 2.233 174 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 174 I C 2.142 178.328 176.117 0.116 0.000 1.093 174 I CA 1.739 63.099 61.300 0.099 0.000 1.380 174 I CB -0.539 37.514 38.000 0.089 0.000 1.067 174 I HN 0.280 nan 8.210 nan 0.000 0.413 175 D N 1.352 121.805 120.400 0.089 0.000 2.203 175 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 175 D C 2.166 178.589 176.300 0.206 0.000 0.997 175 D CA 1.578 55.644 54.000 0.111 0.000 0.863 175 D CB -0.180 40.644 40.800 0.040 0.000 0.928 175 D HN 0.395 nan 8.370 nan 0.000 0.458 176 A N 0.112 123.049 122.820 0.196 0.000 1.872 176 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 176 A C 2.061 179.926 177.584 0.468 0.000 1.187 176 A CA 0.852 53.110 52.037 0.368 0.000 0.614 176 A CB -0.796 18.322 19.000 0.198 0.000 0.826 176 A HN 0.236 nan 8.150 nan 0.000 0.442 177 L N 0.052 121.474 121.223 0.331 0.000 1.989 177 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 177 L C 2.326 179.306 176.870 0.183 0.000 1.071 177 L CA 1.861 56.855 54.840 0.257 0.000 0.749 177 L CB -0.461 41.703 42.059 0.175 0.000 0.890 177 L HN 0.419 nan 8.230 nan 0.000 0.431 178 L N -2.450 118.877 121.223 0.172 0.000 2.141 178 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 178 L C 2.329 179.279 176.870 0.134 0.000 1.094 178 L CA 1.223 56.135 54.840 0.121 0.000 0.763 178 L CB -0.733 41.392 42.059 0.110 0.000 0.908 178 L HN 0.465 nan 8.230 nan 0.000 0.437 179 W N 0.027 121.350 121.300 0.037 0.000 2.418 179 W HA -0.116 4.544 4.660 -0.000 0.000 0.292 179 W C 2.245 178.701 176.519 -0.104 0.000 1.213 179 W CA 1.137 58.460 57.345 -0.037 0.000 1.283 179 W CB 0.022 29.472 29.460 -0.018 0.000 1.119 179 W HN -0.215 nan 8.180 nan 0.000 0.542 180 V N 0.689 120.666 119.914 0.106 0.000 2.488 180 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 180 V C 2.594 178.614 176.094 -0.124 0.000 1.046 180 V CA 1.736 64.006 62.300 -0.050 0.000 1.053 180 V CB -0.681 31.178 31.823 0.060 0.000 0.679 180 V HN 0.049 nan 8.190 nan 0.000 0.458 181 R N 0.282 120.742 120.500 -0.068 0.000 2.090 181 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 181 R C 1.644 177.878 176.300 -0.111 0.000 1.110 181 R CA 1.761 57.817 56.100 -0.074 0.000 0.973 181 R CB -0.293 29.979 30.300 -0.045 0.000 0.869 181 R HN 0.536 nan 8.270 nan 0.000 0.440 182 D N -0.679 119.634 120.400 -0.146 0.000 2.379 182 D HA -0.013 4.627 4.640 -0.000 0.000 0.218 182 D C 1.579 177.706 176.300 -0.288 0.000 1.006 182 D CA 0.369 54.268 54.000 -0.170 0.000 0.893 182 D CB 0.180 40.913 40.800 -0.112 0.000 1.019 182 D HN 0.102 nan 8.370 nan 0.000 0.503 183 Q N 0.387 119.870 119.800 -0.528 0.000 2.356 183 Q HA 0.177 4.517 4.340 -0.000 0.000 0.205 183 Q C 0.486 176.065 176.000 -0.701 0.000 0.901 183 Q CA 0.146 55.494 55.803 -0.758 0.000 0.938 183 Q CB 1.855 29.671 28.738 -1.536 0.000 1.081 183 Q HN 0.122 nan 8.270 nan 0.000 0.517 187 S N 1.741 117.405 115.700 -0.060 0.000 2.464 187 S HA 0.387 4.857 4.470 -0.000 0.000 0.313 187 S C 0.611 175.195 174.600 -0.026 0.000 1.078 187 S CA -0.276 57.896 58.200 -0.047 0.000 1.096 187 S CB 0.175 63.340 63.200 -0.058 0.000 1.032 187 S HN 0.224 nan 8.310 nan 0.000 0.498 188 D N 3.592 123.982 120.400 -0.017 0.000 2.248 188 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 188 D C 1.752 178.044 176.300 -0.013 0.000 1.013 188 D CA 1.703 55.700 54.000 -0.005 0.000 0.883 188 D CB 0.015 40.811 40.800 -0.006 0.000 0.915 188 D HN 0.704 nan 8.370 nan 0.000 0.448 189 K N -0.042 120.343 120.400 -0.025 0.000 2.026 189 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 189 K C 2.099 178.670 176.600 -0.049 0.000 1.048 189 K CA 0.780 57.045 56.287 -0.036 0.000 0.929 189 K CB -0.252 32.227 32.500 -0.035 0.000 0.713 189 K HN 0.135 nan 8.250 nan 0.000 0.439 190 L N 1.502 122.696 121.223 -0.047 0.000 2.093 190 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 190 L C 2.435 179.262 176.870 -0.070 0.000 1.085 190 L CA 1.506 56.309 54.840 -0.060 0.000 0.755 190 L CB -0.413 41.615 42.059 -0.051 0.000 0.904 190 L HN 0.132 nan 8.230 nan 0.000 0.435 191 R N -1.050 119.435 120.500 -0.026 0.000 2.092 191 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 191 R C 2.531 178.788 176.300 -0.071 0.000 1.119 191 R CA 1.357 57.470 56.100 0.023 0.000 0.970 191 R CB -0.322 30.050 30.300 0.120 0.000 0.864 191 R HN 0.567 nan 8.270 nan 0.000 0.440 192 S N 0.164 115.824 115.700 -0.066 0.000 2.383 192 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 192 S C 1.597 176.082 174.600 -0.193 0.000 1.026 192 S CA 1.314 59.454 58.200 -0.101 0.000 0.981 192 S CB -0.068 63.095 63.200 -0.063 0.000 0.818 192 S HN 0.439 nan 8.310 nan 0.000 0.472 193 E N 0.394 120.483 120.200 -0.185 0.000 2.150 193 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 193 E C 2.038 178.437 176.600 -0.334 0.000 0.985 193 E CA 1.129 57.401 56.400 -0.214 0.000 0.814 193 E CB -0.165 29.443 29.700 -0.154 0.000 0.752 193 E HN 0.534 nan 8.360 nan 0.000 0.466 194 L N 0.327 121.295 121.223 -0.427 0.000 2.027 194 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 194 L C 2.619 178.882 176.870 -1.012 0.000 1.074 194 L CA 0.945 55.401 54.840 -0.641 0.000 0.745 194 L CB -0.508 41.157 42.059 -0.657 0.000 0.898 194 L HN 0.126 nan 8.230 nan 0.000 0.433 195 A N 0.341 122.460 122.820 -1.169 0.000 1.948 195 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 195 A C 2.495 179.702 177.584 -0.628 0.000 1.177 195 A CA 1.856 53.225 52.037 -1.113 0.000 0.636 195 A CB -0.755 17.962 19.000 -0.472 0.000 0.815 195 A HN 0.423 nan 8.150 nan 0.000 0.449 196 A N 0.047 122.580 122.820 -0.478 0.000 2.070 196 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 196 A C 1.756 179.082 177.584 -0.430 0.000 1.159 196 A CA 1.509 53.335 52.037 -0.352 0.000 0.656 196 A CB -0.909 17.937 19.000 -0.257 0.000 0.800 196 A HN 0.761 nan 8.150 nan 0.000 0.453 197 N N -1.707 116.602 118.700 -0.651 0.000 2.364 197 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 197 N C -0.655 174.300 175.510 -0.924 0.000 1.022 197 N CA 0.784 53.345 53.050 -0.815 0.000 0.883 197 N CB -0.068 37.737 38.487 -1.135 0.000 0.965 197 N HN 0.633 nan 8.380 nan 0.000 0.438 198 Y N -0.438 119.604 120.300 -0.430 0.000 2.658 198 Y HA 0.302 4.852 4.550 -0.000 0.000 0.362 198 Y C -1.891 173.580 175.900 -0.715 0.000 1.017 198 Y CA -2.338 55.322 58.100 -0.734 0.000 1.134 198 Y CB 0.785 38.764 38.460 -0.801 0.000 1.144 198 Y HN 0.003 nan 8.280 nan 0.000 0.655 199 P HA -0.166 nan 4.420 nan 0.000 0.228 199 P C 0.895 178.150 177.300 -0.074 0.000 1.151 199 P CA 1.069 64.073 63.100 -0.160 0.000 0.770 199 P CB -0.120 31.540 31.700 -0.067 0.000 0.786 200 F N -1.552 118.453 119.950 0.090 0.000 2.797 200 F HA 0.325 4.851 4.527 -0.000 0.000 0.302 200 F C 0.873 176.729 175.800 0.093 0.000 1.130 200 F CA -1.189 56.861 58.000 0.084 0.000 1.387 200 F CB -1.202 37.852 39.000 0.089 0.000 1.107 200 F HN -0.302 nan 8.300 nan 0.000 0.577 201 I N 2.491 122.994 120.570 -0.112 0.000 2.396 201 I HA 0.055 4.225 4.170 -0.000 0.000 0.289 201 I C -0.129 176.035 176.117 0.078 0.000 1.056 201 I CA -0.248 61.077 61.300 0.042 0.000 1.365 201 I CB 0.444 38.402 38.000 -0.071 0.000 1.407 201 I HN 0.000 nan 8.210 nan 0.000 0.509 202 D N 9.953 130.430 120.400 0.128 0.000 2.411 202 D HA 0.165 4.805 4.640 -0.000 0.000 0.225 202 D C -1.477 174.895 176.300 0.119 0.000 1.156 202 D CA -2.132 51.928 54.000 0.101 0.000 0.874 202 D CB 1.381 42.235 40.800 0.091 0.000 1.034 202 D HN 0.288 nan 8.370 nan 0.000 0.502 203 P HA -0.058 nan 4.420 nan 0.000 0.236 203 P C 0.110 177.476 177.300 0.109 0.000 1.172 203 P CA 0.532 63.731 63.100 0.165 0.000 0.759 203 P CB 0.564 32.345 31.700 0.136 0.000 0.843 204 D N -0.505 119.932 120.400 0.061 0.000 2.379 204 D HA 0.088 4.728 4.640 -0.000 0.000 0.208 204 D C 0.530 176.819 176.300 -0.019 0.000 1.065 204 D CA 0.385 54.394 54.000 0.014 0.000 0.848 204 D CB 0.573 41.377 40.800 0.007 0.000 0.949 204 D HN 0.316 nan 8.370 nan 0.000 0.509 205 K N 1.109 121.511 120.400 0.004 0.000 2.164 205 K HA 0.349 4.669 4.320 -0.000 0.000 0.258 205 K C 0.432 176.993 176.600 -0.066 0.000 0.951 205 K CA -0.615 55.648 56.287 -0.038 0.000 0.844 205 K CB 2.484 34.987 32.500 0.005 0.000 1.099 205 K HN -0.226 nan 8.250 nan 0.000 0.435 209 L N 8.154 129.419 121.223 0.070 0.000 2.326 209 L HA 0.682 5.022 4.340 -0.000 0.000 0.278 209 L C -0.822 176.094 176.870 0.076 0.000 1.092 209 L CA 0.081 54.967 54.840 0.076 0.000 0.810 209 L CB 1.539 43.607 42.059 0.015 0.000 1.153 209 L HN 0.310 nan 8.230 nan 0.000 0.439 210 V N 3.949 123.936 119.914 0.123 0.000 2.555 210 V HA 0.738 4.858 4.120 -0.000 0.000 0.302 210 V C 0.122 176.317 176.094 0.169 0.000 1.038 210 V CA -0.150 62.161 62.300 0.019 0.000 0.887 210 V CB 1.843 33.493 31.823 -0.288 0.000 0.991 210 V HN 0.983 nan 8.190 nan 0.000 0.434 211 T N 0.832 115.445 114.554 0.099 0.000 2.887 211 T HA 0.998 5.348 4.350 -0.000 0.000 0.292 211 T C -0.133 174.620 174.700 0.090 0.000 1.087 211 T CA -0.153 62.056 62.100 0.183 0.000 1.009 211 T CB 2.283 71.254 68.868 0.171 0.000 1.203 211 T HN 1.440 nan 8.240 nan 0.000 0.518 212 G N -0.091 108.760 108.800 0.086 0.000 2.323 212 G HA2 0.447 4.407 3.960 -0.000 0.000 0.291 212 G HA3 0.447 4.407 3.960 -0.000 0.000 0.291 212 G C -1.727 173.144 174.900 -0.047 0.000 1.278 212 G CA -0.933 44.183 45.100 0.027 0.000 0.860 212 G HN 1.009 nan 8.290 nan 0.000 0.504 213 H N 0.572 119.646 119.070 0.005 0.000 2.509 213 H HA 0.591 5.147 4.556 -0.000 0.000 0.359 213 H C 1.088 176.393 175.328 -0.039 0.000 1.253 213 H CA -0.229 55.811 56.048 -0.014 0.000 1.373 213 H CB 0.654 30.400 29.762 -0.027 0.000 1.555 213 H HN 0.615 nan 8.280 nan 0.000 0.586 214 R N 1.497 122.060 120.500 0.104 0.000 2.641 214 R HA 0.249 4.589 4.340 -0.000 0.000 0.269 214 R C -0.803 175.492 176.300 -0.008 0.000 1.074 214 R CA -0.515 55.611 56.100 0.044 0.000 1.133 214 R CB 0.418 30.752 30.300 0.057 0.000 1.029 214 R HN 0.559 nan 8.270 nan 0.000 0.488 215 R N 2.469 122.943 120.500 -0.043 0.000 2.312 215 R HA 0.190 4.530 4.340 -0.000 0.000 0.310 215 R C -0.637 175.693 176.300 0.049 0.000 1.064 215 R CA -0.529 55.519 56.100 -0.087 0.000 0.983 215 R CB 0.738 30.865 30.300 -0.289 0.000 1.139 215 R HN 0.676 nan 8.270 nan 0.000 0.536 216 E N 0.617 120.857 120.200 0.065 0.000 2.370 216 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 216 E C -0.319 176.344 176.600 0.106 0.000 1.057 216 E CA -0.271 56.186 56.400 0.094 0.000 1.011 216 E CB 0.507 30.256 29.700 0.081 0.000 1.132 216 E HN 0.589 nan 8.360 nan 0.000 0.450 217 S N -0.797 114.985 115.700 0.137 0.000 2.608 217 S HA 0.271 4.741 4.470 -0.000 0.000 0.285 217 S C -1.218 173.551 174.600 0.280 0.000 1.108 217 S CA -1.038 57.269 58.200 0.178 0.000 0.858 217 S CB -0.103 63.169 63.200 0.121 0.000 1.077 217 S HN 0.096 nan 8.310 nan 0.000 0.450 218 F N 3.241 123.291 119.950 0.167 0.000 2.573 218 F HA 0.571 5.098 4.527 -0.000 0.000 0.349 218 F C 1.132 177.041 175.800 0.181 0.000 1.213 218 F CA 0.103 58.240 58.000 0.228 0.000 1.300 218 F CB -0.328 38.754 39.000 0.137 0.000 1.661 218 F HN 1.018 nan 8.300 nan 0.000 0.616 219 G N 3.006 111.815 108.800 0.017 0.000 2.744 219 G HA2 0.028 3.987 3.960 -0.000 0.000 0.257 219 G HA3 0.028 3.987 3.960 -0.000 0.000 0.257 219 G C 0.875 175.678 174.900 -0.161 0.000 1.244 219 G CA -0.262 44.826 45.100 -0.020 0.000 0.916 219 G HN 0.768 nan 8.290 nan 0.000 0.564 220 R N -1.703 118.758 120.500 -0.066 0.000 2.223 220 R HA 0.222 4.562 4.340 -0.000 0.000 0.198 220 R C 2.171 178.432 176.300 -0.065 0.000 0.984 220 R CA 0.937 56.994 56.100 -0.071 0.000 1.018 220 R CB -0.248 30.054 30.300 0.003 0.000 0.945 220 R HN 0.499 nan 8.270 nan 0.000 0.479 221 G N 0.932 109.716 108.800 -0.026 0.000 2.402 221 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 221 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 221 G C 1.101 176.025 174.900 0.040 0.000 1.162 221 G CA 0.408 45.514 45.100 0.011 0.000 0.777 221 G HN 0.338 nan 8.290 nan 0.000 0.539 222 F N 1.706 121.555 119.950 -0.168 0.000 2.234 222 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 222 F C 2.268 177.918 175.800 -0.249 0.000 1.087 222 F CA 1.360 59.246 58.000 -0.189 0.000 1.340 222 F CB -0.343 38.520 39.000 -0.228 0.000 1.031 222 F HN 0.346 nan 8.300 nan 0.000 0.500 223 E N 0.242 120.113 120.200 -0.549 0.000 2.051 223 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 223 E C 2.163 178.699 176.600 -0.107 0.000 0.991 223 E CA 1.634 57.742 56.400 -0.487 0.000 0.799 223 E CB -0.354 29.200 29.700 -0.244 0.000 0.748 223 E HN 0.603 nan 8.360 nan 0.000 0.449 224 E N 0.079 120.273 120.200 -0.009 0.000 2.153 224 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 224 E C 2.062 178.702 176.600 0.065 0.000 0.988 224 E CA 0.994 57.444 56.400 0.084 0.000 0.811 224 E CB -0.030 29.699 29.700 0.048 0.000 0.746 224 E HN 0.375 nan 8.360 nan 0.000 0.466 225 I N -0.002 120.580 120.570 0.019 0.000 2.315 225 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 225 I C 2.264 178.383 176.117 0.003 0.000 1.117 225 I CA 0.430 61.755 61.300 0.041 0.000 1.404 225 I CB -0.229 37.844 38.000 0.121 0.000 1.071 225 I HN 0.336 nan 8.210 nan 0.000 0.419 226 C N 0.016 119.255 119.300 -0.103 0.000 2.436 226 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 226 C C 2.802 177.729 174.990 -0.106 0.000 1.241 226 C CA 0.606 59.538 59.018 -0.142 0.000 1.721 226 C CB -1.380 26.186 27.740 -0.291 0.000 2.043 226 C HN 0.495 nan 8.230 nan 0.000 0.472 227 H N 0.699 119.768 119.070 -0.002 0.000 2.422 227 H HA -0.090 4.465 4.556 -0.000 0.000 0.298 227 H C 2.389 177.731 175.328 0.023 0.000 1.098 227 H CA 1.765 57.826 56.048 0.021 0.000 1.315 227 H CB -0.570 29.204 29.762 0.021 0.000 1.382 227 H HN 0.529 nan 8.280 nan 0.000 0.523 228 A N 1.341 124.237 122.820 0.127 0.000 1.858 228 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 228 A C 2.730 180.354 177.584 0.068 0.000 1.190 228 A CA 1.212 53.300 52.037 0.086 0.000 0.617 228 A CB -0.924 18.115 19.000 0.064 0.000 0.827 228 A HN 0.278 nan 8.150 nan 0.000 0.443 229 L N -0.765 120.484 121.223 0.043 0.000 2.046 229 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 229 L C 3.113 180.007 176.870 0.040 0.000 1.077 229 L CA 1.085 55.947 54.840 0.036 0.000 0.747 229 L CB -0.797 41.275 42.059 0.021 0.000 0.896 229 L HN 0.453 nan 8.230 nan 0.000 0.432 230 A N 0.502 123.341 122.820 0.031 0.000 1.865 230 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 230 A C 1.896 179.512 177.584 0.052 0.000 1.191 230 A CA 2.458 54.511 52.037 0.026 0.000 0.623 230 A CB -0.805 18.221 19.000 0.043 0.000 0.826 230 A HN 0.389 nan 8.150 nan 0.000 0.444 231 D N -0.372 120.076 120.400 0.080 0.000 2.144 231 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 231 D C 1.777 178.119 176.300 0.069 0.000 0.978 231 D CA 1.202 55.245 54.000 0.071 0.000 0.833 231 D CB -0.228 40.616 40.800 0.074 0.000 0.961 231 D HN 0.524 nan 8.370 nan 0.000 0.470 232 I N 0.862 121.491 120.570 0.098 0.000 2.163 232 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 232 I C 2.431 178.645 176.117 0.162 0.000 1.085 232 I CA 1.082 62.481 61.300 0.165 0.000 1.347 232 I CB -0.347 37.744 38.000 0.152 0.000 1.044 232 I HN -0.000 nan 8.210 nan 0.000 0.408 233 A N 1.193 124.070 122.820 0.095 0.000 1.851 233 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 233 A C 2.466 180.075 177.584 0.042 0.000 1.195 233 A CA 2.863 54.941 52.037 0.068 0.000 0.622 233 A CB -1.405 17.611 19.000 0.027 0.000 0.831 233 A HN 0.515 nan 8.150 nan 0.000 0.444 234 T N -2.080 112.485 114.554 0.017 0.000 2.759 234 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 234 T C 1.720 176.396 174.700 -0.040 0.000 1.042 234 T CA 1.999 64.099 62.100 0.000 0.000 1.140 234 T CB -1.022 67.857 68.868 0.019 0.000 0.864 234 T HN 0.406 nan 8.240 nan 0.000 0.455 235 T N 0.588 115.092 114.554 -0.083 0.000 2.995 235 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 235 T C 0.385 174.801 174.700 -0.474 0.000 1.091 235 T CA 0.686 62.627 62.100 -0.265 0.000 1.128 235 T CB -0.178 68.495 68.868 -0.325 0.000 0.891 235 T HN 0.560 nan 8.240 nan 0.000 0.492 236 H N 1.445 120.512 119.070 -0.003 0.000 2.860 236 H HA 0.319 4.875 4.556 -0.000 0.000 0.312 236 H C 0.117 175.430 175.328 -0.025 0.000 0.995 236 H CA -0.518 55.517 56.048 -0.022 0.000 1.311 236 H CB 1.278 31.021 29.762 -0.031 0.000 1.478 236 H HN 0.068 nan 8.280 nan 0.000 0.508 237 Q N 1.317 121.152 119.800 0.057 0.000 2.403 237 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 237 Q C 0.721 176.731 176.000 0.017 0.000 0.932 237 Q CA 0.336 56.156 55.803 0.029 0.000 0.945 237 Q CB 0.408 29.152 28.738 0.010 0.000 1.045 237 Q HN 0.708 nan 8.270 nan 0.000 0.511 238 D N -0.190 120.216 120.400 0.010 0.000 2.369 238 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 238 D C 0.543 176.792 176.300 -0.084 0.000 1.077 238 D CA -0.257 53.716 54.000 -0.045 0.000 0.842 238 D CB 0.216 40.969 40.800 -0.079 0.000 0.947 238 D HN 0.187 nan 8.370 nan 0.000 0.509 239 I N -2.565 117.980 120.570 -0.042 0.000 2.619 239 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 239 I C -1.080 175.054 176.117 0.028 0.000 1.100 239 I CA -0.981 60.289 61.300 -0.050 0.000 1.043 239 I CB 2.327 40.261 38.000 -0.109 0.000 1.239 239 I HN -0.285 nan 8.210 nan 0.000 0.420 240 Q N 4.961 124.796 119.800 0.057 0.000 2.257 240 Q HA 0.715 5.055 4.340 -0.000 0.000 0.262 240 Q C -1.164 174.903 176.000 0.111 0.000 0.997 240 Q CA -0.867 54.994 55.803 0.096 0.000 0.873 240 Q CB 2.868 31.691 28.738 0.141 0.000 1.312 240 Q HN 0.666 nan 8.270 nan 0.000 0.450 241 I N 1.827 122.461 120.570 0.106 0.000 2.406 241 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 241 I C -0.808 175.389 176.117 0.133 0.000 0.999 241 I CA -0.946 60.422 61.300 0.113 0.000 1.124 241 I CB 1.778 39.831 38.000 0.089 0.000 1.289 241 I HN 0.226 nan 8.210 nan 0.000 0.441 242 V N 6.541 126.555 119.914 0.166 0.000 2.540 242 V HA 0.332 4.451 4.120 -0.000 0.000 0.302 242 V C -1.202 175.056 176.094 0.273 0.000 1.035 242 V CA -0.714 61.705 62.300 0.199 0.000 0.873 242 V CB 2.008 33.972 31.823 0.234 0.000 0.992 242 V HN 0.541 nan 8.190 nan 0.000 0.428 243 Y N 7.624 127.980 120.300 0.094 0.000 2.609 243 Y HA 0.501 5.050 4.550 -0.000 0.000 0.350 243 Y C -2.753 173.221 175.900 0.123 0.000 1.050 243 Y CA -3.413 54.755 58.100 0.113 0.000 1.290 243 Y CB 1.842 40.363 38.460 0.102 0.000 1.094 243 Y HN 0.472 nan 8.280 nan 0.000 0.583 244 P HA 0.232 nan 4.420 nan 0.000 0.271 244 P C -0.720 176.483 177.300 -0.162 0.000 1.233 244 P CA 0.530 63.662 63.100 0.054 0.000 0.764 244 P CB 2.074 33.903 31.700 0.216 0.000 0.825 245 V N 3.744 123.486 119.914 -0.286 0.000 3.098 245 V HA 0.283 4.403 4.120 -0.000 0.000 0.294 245 V C -1.624 174.386 176.094 -0.142 0.000 1.351 245 V CA -0.800 61.313 62.300 -0.312 0.000 0.999 245 V CB 2.272 33.597 31.823 -0.830 0.000 1.104 245 V HN 0.702 nan 8.190 nan 0.000 0.438 246 H N 5.404 124.398 119.070 -0.126 0.000 2.489 246 H HA 0.746 5.302 4.556 -0.000 0.000 0.322 246 H C -1.116 174.185 175.328 -0.044 0.000 1.091 246 H CA -0.340 55.667 56.048 -0.068 0.000 1.291 246 H CB 1.308 31.044 29.762 -0.043 0.000 1.436 246 H HN 0.662 nan 8.280 nan 0.000 0.480 247 L N 5.084 125.989 121.223 -0.529 0.000 2.349 247 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 247 L C -0.203 176.457 176.870 -0.349 0.000 0.996 247 L CA -1.101 53.575 54.840 -0.272 0.000 0.825 247 L CB 1.501 43.508 42.059 -0.086 0.000 1.243 247 L HN 0.753 nan 8.230 nan 0.000 0.412 248 N N 3.987 122.621 118.700 -0.109 0.000 2.344 248 N HA 0.023 4.762 4.740 -0.000 0.000 0.236 248 N C -1.653 173.848 175.510 -0.015 0.000 1.279 248 N CA -0.949 52.098 53.050 -0.005 0.000 0.882 248 N CB 0.257 38.799 38.487 0.093 0.000 1.110 248 N HN 0.294 nan 8.380 nan 0.000 0.436 249 P HA -0.260 nan 4.420 nan 0.000 0.217 249 P C 0.640 177.944 177.300 0.007 0.000 1.162 249 P CA 1.846 64.946 63.100 0.001 0.000 0.901 249 P CB -0.039 31.670 31.700 0.016 0.000 0.793 250 N N -1.035 117.681 118.700 0.026 0.000 2.013 250 N HA -0.168 4.571 4.740 -0.000 0.000 0.195 250 N C 1.733 177.255 175.510 0.020 0.000 1.051 250 N CA 1.085 54.150 53.050 0.026 0.000 0.851 250 N CB -1.456 37.061 38.487 0.050 0.000 1.044 250 N HN -0.092 nan 8.380 nan 0.000 0.422 251 V N 1.270 121.233 119.914 0.081 0.000 2.568 251 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 251 V C 2.358 178.500 176.094 0.079 0.000 1.072 251 V CA 1.513 63.903 62.300 0.149 0.000 1.084 251 V CB -0.705 31.315 31.823 0.329 0.000 0.676 251 V HN 0.323 nan 8.190 nan 0.000 0.469 252 R N -0.230 120.290 120.500 0.033 0.000 2.103 252 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 252 R C 2.266 178.547 176.300 -0.032 0.000 1.142 252 R CA 2.005 58.107 56.100 0.003 0.000 0.960 252 R CB -0.408 29.876 30.300 -0.027 0.000 0.858 252 R HN 0.608 nan 8.270 nan 0.000 0.439 253 E N 0.818 120.979 120.200 -0.065 0.000 2.017 253 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 253 E C -0.767 175.739 176.600 -0.157 0.000 0.997 253 E CA 1.515 57.859 56.400 -0.092 0.000 0.804 253 E CB -0.860 28.787 29.700 -0.087 0.000 0.757 253 E HN 0.167 nan 8.360 nan 0.000 0.448 254 P HA -0.136 nan 4.420 nan 0.000 0.218 254 P C 1.523 178.608 177.300 -0.358 0.000 1.148 254 P CA 1.121 63.935 63.100 -0.477 0.000 0.822 254 P CB 0.028 31.101 31.700 -1.046 0.000 0.784 255 V N 2.475 122.263 119.914 -0.210 0.000 2.220 255 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 255 V C 2.429 178.506 176.094 -0.029 0.000 1.049 255 V CA 2.755 65.046 62.300 -0.015 0.000 1.003 255 V CB -2.059 29.843 31.823 0.132 0.000 0.634 255 V HN 0.303 nan 8.190 nan 0.000 0.444 256 N N -0.071 118.617 118.700 -0.020 0.000 2.609 256 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 256 N C 1.731 177.245 175.510 0.005 0.000 1.157 256 N CA 0.465 53.512 53.050 -0.004 0.000 0.918 256 N CB -0.279 38.207 38.487 -0.003 0.000 0.978 256 N HN 0.413 nan 8.380 nan 0.000 0.448 257 R N -0.031 120.450 120.500 -0.031 0.000 2.120 257 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 257 R C 1.114 177.439 176.300 0.042 0.000 1.123 257 R CA 1.257 57.348 56.100 -0.015 0.000 0.975 257 R CB -0.184 30.078 30.300 -0.064 0.000 0.866 257 R HN 0.365 nan 8.270 nan 0.000 0.446 258 I N -0.418 120.153 120.570 0.001 0.000 2.628 258 I HA -0.097 4.073 4.170 -0.000 0.000 0.255 258 I C 1.888 178.028 176.117 0.038 0.000 1.119 258 I CA 1.034 62.340 61.300 0.009 0.000 1.448 258 I CB -0.009 37.845 38.000 -0.242 0.000 1.133 258 I HN -0.014 nan 8.210 nan 0.000 0.438 259 L N -0.050 121.162 121.223 -0.019 0.000 2.513 259 L HA 0.274 4.614 4.340 -0.000 0.000 0.222 259 L C 2.473 179.299 176.870 -0.074 0.000 1.096 259 L CA 0.568 55.367 54.840 -0.067 0.000 0.857 259 L CB -0.907 41.142 42.059 -0.016 0.000 1.026 259 L HN 0.298 nan 8.230 nan 0.000 0.469 260 G N 1.176 109.982 108.800 0.009 0.000 2.491 260 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 260 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 260 G C 1.429 176.343 174.900 0.023 0.000 1.180 260 G CA 1.271 46.385 45.100 0.023 0.000 0.774 260 G HN 0.613 nan 8.290 nan 0.000 0.562 261 H N -0.179 118.886 119.070 -0.007 0.000 2.555 261 H HA 0.150 4.706 4.556 -0.000 0.000 0.269 261 H C 0.178 175.509 175.328 0.004 0.000 0.988 261 H CA 0.500 56.547 56.048 -0.001 0.000 1.178 261 H CB -0.642 29.121 29.762 0.001 0.000 1.373 261 H HN 0.149 nan 8.280 nan 0.000 0.588 262 V N 3.592 123.201 119.914 -0.509 0.000 2.299 262 V HA 0.054 4.174 4.120 -0.000 0.000 0.255 262 V C 0.918 176.924 176.094 -0.147 0.000 1.100 262 V CA -0.581 61.503 62.300 -0.361 0.000 0.938 262 V CB 1.045 32.662 31.823 -0.344 0.000 1.139 262 V HN 0.144 nan 8.190 nan 0.000 0.490 263 K N 2.550 122.902 120.400 -0.080 0.000 2.360 263 K HA -0.146 4.173 4.320 -0.000 0.000 0.201 263 K C 1.533 178.120 176.600 -0.023 0.000 1.046 263 K CA 0.836 57.102 56.287 -0.035 0.000 0.940 263 K CB -0.172 32.326 32.500 -0.003 0.000 0.748 263 K HN 0.544 nan 8.250 nan 0.000 0.465 264 N N 0.228 118.911 118.700 -0.029 0.000 2.188 264 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 264 N C -0.209 175.306 175.510 0.008 0.000 1.018 264 N CA 0.489 53.539 53.050 0.000 0.000 0.858 264 N CB 0.331 38.816 38.487 -0.002 0.000 0.989 264 N HN -0.127 nan 8.380 nan 0.000 0.426 265 V N 1.666 121.569 119.914 -0.019 0.000 2.347 265 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 265 V C -0.610 175.462 176.094 -0.037 0.000 1.021 265 V CA -0.733 61.568 62.300 0.001 0.000 0.847 265 V CB 1.222 33.053 31.823 0.013 0.000 0.990 265 V HN -0.033 nan 8.190 nan 0.000 0.444 266 I N 6.265 126.793 120.570 -0.069 0.000 2.339 266 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 266 I C -0.322 175.716 176.117 -0.132 0.000 0.994 266 I CA -0.259 60.910 61.300 -0.219 0.000 1.191 266 I CB 1.375 38.999 38.000 -0.627 0.000 1.343 266 I HN 0.344 nan 8.210 nan 0.000 0.458 267 L N 7.603 128.766 121.223 -0.099 0.000 2.289 267 L HA 0.629 4.969 4.340 -0.000 0.000 0.285 267 L C 0.053 176.873 176.870 -0.084 0.000 1.049 267 L CA -0.114 54.693 54.840 -0.056 0.000 0.804 267 L CB 1.001 43.036 42.059 -0.040 0.000 1.195 267 L HN 0.539 nan 8.230 nan 0.000 0.428 268 I N -2.203 118.344 120.570 -0.039 0.000 3.294 268 I HA 0.648 4.817 4.170 -0.000 0.000 0.311 268 I C -0.896 175.228 176.117 0.011 0.000 1.111 268 I CA -1.034 60.284 61.300 0.029 0.000 0.976 268 I CB 2.025 40.130 38.000 0.177 0.000 1.260 268 I HN 0.279 nan 8.210 nan 0.000 0.474 269 D N 2.330 122.765 120.400 0.058 0.000 2.312 269 D HA 0.343 4.983 4.640 -0.000 0.000 0.248 269 D C -2.428 173.913 176.300 0.069 0.000 1.086 269 D CA -0.912 53.117 54.000 0.048 0.000 0.948 269 D CB 0.879 41.717 40.800 0.063 0.000 1.162 269 D HN 0.380 nan 8.370 nan 0.000 0.446 270 P HA -0.086 nan 4.420 nan 0.000 0.263 270 P C -0.230 177.100 177.300 0.051 0.000 1.175 270 P CA 0.165 63.274 63.100 0.014 0.000 0.761 270 P CB 0.819 32.509 31.700 -0.017 0.000 0.794 271 Q N 1.727 121.562 119.800 0.058 0.000 2.194 271 Q HA 0.322 4.662 4.340 -0.000 0.000 0.245 271 Q C 0.238 176.299 176.000 0.102 0.000 0.993 271 Q CA -0.715 55.175 55.803 0.145 0.000 0.930 271 Q CB 1.119 30.057 28.738 0.333 0.000 1.238 271 Q HN 0.472 nan 8.270 nan 0.000 0.486 272 E N 0.124 120.418 120.200 0.157 0.000 2.319 272 E HA 0.016 4.366 4.350 -0.000 0.000 0.268 272 E C 0.260 177.021 176.600 0.268 0.000 1.050 272 E CA -0.225 56.275 56.400 0.167 0.000 0.878 272 E CB 0.575 30.358 29.700 0.139 0.000 1.066 272 E HN 0.458 nan 8.360 nan 0.000 0.406 273 Y N 2.282 122.668 120.300 0.143 0.000 2.069 273 Y HA -0.316 4.234 4.550 -0.000 0.000 0.278 273 Y C 1.884 177.944 175.900 0.268 0.000 1.175 273 Y CA 1.981 60.207 58.100 0.209 0.000 1.134 273 Y CB -0.319 38.241 38.460 0.167 0.000 0.965 273 Y HN 0.599 nan 8.280 nan 0.000 0.498 274 L N 0.618 121.922 121.223 0.136 0.000 1.989 274 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 274 L C -0.775 176.151 176.870 0.093 0.000 1.071 274 L CA 2.163 57.016 54.840 0.022 0.000 0.749 274 L CB -1.779 40.326 42.059 0.077 0.000 0.890 274 L HN 0.099 nan 8.230 nan 0.000 0.431 275 P HA -0.176 nan 4.420 nan 0.000 0.218 275 P C 1.582 179.131 177.300 0.415 0.000 1.149 275 P CA 1.258 64.516 63.100 0.263 0.000 0.817 275 P CB -0.198 31.637 31.700 0.225 0.000 0.785 276 F N 0.291 120.346 119.950 0.175 0.000 2.113 276 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 276 F C 2.061 177.905 175.800 0.074 0.000 1.103 276 F CA 1.209 59.295 58.000 0.144 0.000 1.248 276 F CB -0.951 38.123 39.000 0.123 0.000 0.999 276 F HN -0.320 nan 8.300 nan 0.000 0.475 277 V N -0.838 119.046 119.914 -0.049 0.000 2.469 277 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 277 V C 2.055 178.092 176.094 -0.096 0.000 1.064 277 V CA 1.989 64.183 62.300 -0.178 0.000 1.066 277 V CB -1.137 30.538 31.823 -0.248 0.000 0.667 277 V HN 0.665 nan 8.190 nan 0.000 0.461 278 W N 0.363 121.595 121.300 -0.114 0.000 2.358 278 W HA -0.041 4.619 4.660 -0.000 0.000 0.303 278 W C 1.225 177.699 176.519 -0.075 0.000 1.208 278 W CA 0.955 58.267 57.345 -0.055 0.000 1.274 278 W CB -0.106 29.366 29.460 0.020 0.000 1.138 278 W HN 0.110 nan 8.180 nan 0.000 0.515 282 H N 0.467 119.210 119.070 -0.545 0.000 2.525 282 H HA 0.578 5.134 4.556 -0.000 0.000 0.275 282 H C 0.634 175.800 175.328 -0.271 0.000 0.984 282 H CA 1.001 56.726 56.048 -0.539 0.000 1.264 282 H CB 0.010 29.189 29.762 -0.971 0.000 1.432 282 H HN 0.295 nan 8.280 nan 0.000 0.549 283 A N -0.238 122.427 122.820 -0.258 0.000 2.507 283 A HA 0.020 4.340 4.320 -0.000 0.000 0.235 283 A C 0.795 178.335 177.584 -0.073 0.000 1.070 283 A CA 0.300 52.249 52.037 -0.146 0.000 0.768 283 A CB -0.160 18.783 19.000 -0.094 0.000 1.011 283 A HN 0.811 nan 8.150 nan 0.000 0.502 284 W N 1.707 122.916 121.300 -0.151 0.000 2.640 284 W HA 0.476 5.136 4.660 -0.000 0.000 0.271 284 W C -0.277 176.277 176.519 0.059 0.000 1.218 284 W CA 0.441 57.741 57.345 -0.075 0.000 1.382 284 W CB 0.168 29.554 29.460 -0.123 0.000 1.067 284 W HN 0.513 nan 8.180 nan 0.000 0.590 285 L N 0.981 122.159 121.223 -0.075 0.000 2.518 285 L HA 0.463 4.803 4.340 -0.000 0.000 0.257 285 L C -1.303 175.518 176.870 -0.082 0.000 0.980 285 L CA -0.978 53.723 54.840 -0.232 0.000 0.837 285 L CB 1.561 43.427 42.059 -0.321 0.000 1.410 285 L HN -0.274 nan 8.230 nan 0.000 0.410 286 I N 4.099 124.603 120.570 -0.109 0.000 2.441 286 I HA 0.472 4.641 4.170 -0.000 0.000 0.295 286 I C -0.960 175.132 176.117 -0.042 0.000 0.994 286 I CA -0.637 60.630 61.300 -0.056 0.000 1.144 286 I CB 1.583 39.547 38.000 -0.060 0.000 1.314 286 I HN 0.421 nan 8.210 nan 0.000 0.445 287 L N 5.302 126.515 121.223 -0.018 0.000 2.362 287 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 287 L C -0.169 176.686 176.870 -0.025 0.000 0.998 287 L CA 0.196 55.023 54.840 -0.021 0.000 0.820 287 L CB 1.777 43.825 42.059 -0.018 0.000 1.270 287 L HN 0.796 nan 8.230 nan 0.000 0.415 288 T N 1.457 116.001 114.554 -0.016 0.000 2.762 288 T HA 0.470 4.820 4.350 -0.000 0.000 0.301 288 T C -1.125 173.582 174.700 0.011 0.000 1.299 288 T CA -0.029 62.068 62.100 -0.006 0.000 1.005 288 T CB 1.434 70.307 68.868 0.009 0.000 1.377 288 T HN 0.750 nan 8.240 nan 0.000 0.504 289 D N 0.317 120.737 120.400 0.034 0.000 2.615 289 D HA 0.196 4.836 4.640 -0.000 0.000 0.274 289 D C 0.081 176.463 176.300 0.137 0.000 1.512 289 D CA -0.145 53.900 54.000 0.075 0.000 0.803 289 D CB 0.016 40.866 40.800 0.083 0.000 1.182 289 D HN 0.533 nan 8.370 nan 0.000 0.473 290 S N -1.882 113.857 115.700 0.065 0.000 2.740 290 S HA 0.708 5.178 4.470 -0.000 0.000 0.300 290 S C 1.005 175.600 174.600 -0.008 0.000 1.147 290 S CA -0.237 57.970 58.200 0.010 0.000 0.871 290 S CB 1.513 64.494 63.200 -0.366 0.000 1.173 290 S HN -0.014 nan 8.310 nan 0.000 0.510 291 G N -0.325 108.457 108.800 -0.030 0.000 2.673 291 G HA2 0.337 4.297 3.960 -0.000 0.000 0.208 291 G HA3 0.337 4.297 3.960 -0.000 0.000 0.208 291 G C 1.279 176.138 174.900 -0.068 0.000 1.128 291 G CA 0.378 45.456 45.100 -0.037 0.000 0.805 291 G HN 1.032 nan 8.290 nan 0.000 0.526 292 G N 1.659 110.416 108.800 -0.072 0.000 2.606 292 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.221 292 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.221 292 G C 1.692 176.580 174.900 -0.021 0.000 1.152 292 G CA 1.299 46.366 45.100 -0.056 0.000 0.765 292 G HN 0.385 nan 8.290 nan 0.000 0.595 293 I N 0.799 121.377 120.570 0.013 0.000 2.756 293 I HA -0.043 4.127 4.170 -0.000 0.000 0.262 293 I C 2.602 178.730 176.117 0.018 0.000 1.225 293 I CA 0.885 62.215 61.300 0.051 0.000 1.472 293 I CB -0.185 37.864 38.000 0.083 0.000 1.094 293 I HN 0.297 nan 8.210 nan 0.000 0.454 294 Q N -0.004 119.789 119.800 -0.011 0.000 2.436 294 Q HA -0.108 4.232 4.340 -0.000 0.000 0.209 294 Q C 1.139 177.149 176.000 0.018 0.000 0.965 294 Q CA 1.017 56.822 55.803 0.002 0.000 0.910 294 Q CB 0.026 28.765 28.738 0.002 0.000 0.980 294 Q HN 0.641 nan 8.270 nan 0.000 0.491 295 E N -0.326 119.842 120.200 -0.053 0.000 2.498 295 E HA 0.031 4.381 4.350 -0.000 0.000 0.203 295 E C 0.645 177.281 176.600 0.060 0.000 1.013 295 E CA 0.085 56.466 56.400 -0.032 0.000 0.927 295 E CB 0.538 30.063 29.700 -0.292 0.000 1.012 295 E HN 0.363 nan 8.360 nan 0.000 0.482 296 E N 1.216 121.448 120.200 0.052 0.000 2.307 296 E HA 0.153 4.503 4.350 -0.000 0.000 0.192 296 E C 2.105 178.733 176.600 0.046 0.000 0.967 296 E CA 0.468 56.909 56.400 0.069 0.000 1.042 296 E CB -0.155 29.602 29.700 0.095 0.000 1.126 296 E HN 0.103 nan 8.360 nan 0.000 0.484 297 A N 2.404 125.236 122.820 0.021 0.000 1.940 297 A HA -0.175 4.144 4.320 -0.000 0.000 0.221 297 A C -0.435 177.129 177.584 -0.033 0.000 1.190 297 A CA 1.929 53.953 52.037 -0.022 0.000 0.647 297 A CB -1.731 17.245 19.000 -0.041 0.000 0.821 297 A HN 0.148 nan 8.150 nan 0.000 0.457 298 P HA -0.035 nan 4.420 nan 0.000 0.225 298 P C 1.251 178.546 177.300 -0.009 0.000 1.148 298 P CA 1.378 64.463 63.100 -0.026 0.000 0.779 298 P CB -0.040 31.664 31.700 0.007 0.000 0.780 299 S N -1.108 114.603 115.700 0.019 0.000 2.561 299 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 299 S C 1.332 175.935 174.600 0.006 0.000 0.977 299 S CA 0.618 58.836 58.200 0.030 0.000 0.926 299 S CB -0.541 62.691 63.200 0.053 0.000 0.769 299 S HN 0.190 nan 8.310 nan 0.000 0.533 300 L N 0.060 121.270 121.223 -0.022 0.000 2.693 300 L HA 0.305 4.644 4.340 -0.000 0.000 0.235 300 L C 1.520 178.353 176.870 -0.061 0.000 1.127 300 L CA 0.272 55.087 54.840 -0.043 0.000 0.914 300 L CB -0.172 41.849 42.059 -0.064 0.000 1.193 300 L HN 0.425 nan 8.230 nan 0.000 0.502 301 G N 0.628 109.385 108.800 -0.072 0.000 2.141 301 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.242 301 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.242 301 G C 0.063 174.860 174.900 -0.173 0.000 0.982 301 G CA -0.205 44.830 45.100 -0.108 0.000 0.662 301 G HN 0.179 nan 8.290 nan 0.000 0.527 302 K N 1.583 121.885 120.400 -0.163 0.000 2.267 302 K HA 0.400 4.719 4.320 -0.000 0.000 0.282 302 K C -2.273 174.168 176.600 -0.265 0.000 1.078 302 K CA -2.033 54.126 56.287 -0.214 0.000 0.903 302 K CB 1.780 34.186 32.500 -0.156 0.000 1.111 302 K HN 0.233 nan 8.250 nan 0.000 0.475 303 P HA 0.109 nan 4.420 nan 0.000 0.271 303 P C -0.372 176.776 177.300 -0.254 0.000 1.218 303 P CA -0.375 62.499 63.100 -0.377 0.000 0.780 303 P CB 0.800 32.149 31.700 -0.584 0.000 0.901 304 V N 3.824 123.636 119.914 -0.170 0.000 2.531 304 V HA 0.317 4.437 4.120 -0.000 0.000 0.301 304 V C 0.261 176.308 176.094 -0.079 0.000 1.034 304 V CA -0.670 61.566 62.300 -0.107 0.000 0.865 304 V CB 1.678 33.464 31.823 -0.063 0.000 0.995 304 V HN 0.348 nan 8.190 nan 0.000 0.424 305 L N 5.486 126.671 121.223 -0.062 0.000 2.282 305 L HA 0.664 5.004 4.340 -0.000 0.000 0.288 305 L C -0.178 176.683 176.870 -0.015 0.000 1.033 305 L CA -0.542 54.276 54.840 -0.036 0.000 0.807 305 L CB 1.619 43.662 42.059 -0.027 0.000 1.209 305 L HN 0.381 nan 8.230 nan 0.000 0.423 309 D N 0.374 120.787 120.400 0.022 0.000 2.469 309 D HA 0.110 4.749 4.640 -0.000 0.000 0.213 309 D C -0.713 175.598 176.300 0.019 0.000 1.135 309 D CA 0.878 54.889 54.000 0.019 0.000 0.834 309 D CB 1.117 41.926 40.800 0.016 0.000 1.009 309 D HN 0.585 nan 8.370 nan 0.000 0.507 310 T N -1.554 113.014 114.554 0.022 0.000 4.128 310 T HA 0.265 4.615 4.350 -0.000 0.000 0.376 310 T C -0.485 174.233 174.700 0.030 0.000 1.109 310 T CA -0.705 61.410 62.100 0.024 0.000 1.087 310 T CB 1.351 70.232 68.868 0.021 0.000 1.190 310 T HN -0.317 nan 8.240 nan 0.000 0.473 311 T N 1.661 116.235 114.554 0.035 0.000 2.950 311 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 311 T C 0.401 175.127 174.700 0.044 0.000 1.035 311 T CA -0.797 61.328 62.100 0.042 0.000 1.028 311 T CB 2.118 71.013 68.868 0.044 0.000 1.109 311 T HN 0.802 nan 8.240 nan 0.000 0.514 312 E N 0.806 121.033 120.200 0.045 0.000 2.336 312 E HA 0.091 4.441 4.350 -0.000 0.000 0.214 312 E C 0.014 176.650 176.600 0.061 0.000 1.144 312 E CA -0.161 56.267 56.400 0.046 0.000 1.294 312 E CB 0.099 29.823 29.700 0.039 0.000 1.263 312 E HN 0.157 nan 8.360 nan 0.000 0.439 313 R N 0.734 121.280 120.500 0.078 0.000 2.881 313 R HA 0.164 4.504 4.340 -0.000 0.000 0.331 313 R C -2.043 174.351 176.300 0.157 0.000 1.207 313 R CA -1.442 54.743 56.100 0.142 0.000 1.265 313 R CB 0.749 31.111 30.300 0.102 0.000 1.351 313 R HN 0.297 nan 8.270 nan 0.000 0.613 314 P HA -0.157 nan 4.420 nan 0.000 0.216 314 P C 0.508 177.835 177.300 0.044 0.000 1.150 314 P CA 1.230 64.369 63.100 0.065 0.000 0.837 314 P CB 0.573 32.300 31.700 0.046 0.000 0.786 315 E N 0.629 120.858 120.200 0.048 0.000 2.085 315 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 315 E C 2.370 178.912 176.600 -0.096 0.000 0.994 315 E CA 1.717 58.063 56.400 -0.091 0.000 0.801 315 E CB -1.033 28.484 29.700 -0.306 0.000 0.743 315 E HN 0.228 nan 8.360 nan 0.000 0.453 316 A N 0.597 123.434 122.820 0.029 0.000 1.933 316 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 316 A C 2.480 180.076 177.584 0.020 0.000 1.175 316 A CA 1.477 53.553 52.037 0.066 0.000 0.628 316 A CB -0.681 18.447 19.000 0.214 0.000 0.814 316 A HN 0.153 nan 8.150 nan 0.000 0.444 317 V N -0.595 119.335 119.914 0.025 0.000 2.358 317 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 317 V C 2.678 178.765 176.094 -0.011 0.000 1.047 317 V CA 2.381 64.685 62.300 0.007 0.000 1.035 317 V CB -1.292 30.540 31.823 0.015 0.000 0.658 317 V HN 0.573 nan 8.190 nan 0.000 0.452 318 T N 0.464 115.008 114.554 -0.017 0.000 2.821 318 T HA -0.090 4.259 4.350 -0.000 0.000 0.267 318 T C 2.002 176.681 174.700 -0.036 0.000 1.046 318 T CA 1.522 63.606 62.100 -0.026 0.000 1.139 318 T CB -0.323 68.527 68.868 -0.030 0.000 0.871 318 T HN 0.555 nan 8.240 nan 0.000 0.454 319 A N 0.437 123.228 122.820 -0.048 0.000 2.014 319 A HA 0.422 4.742 4.320 -0.000 0.000 0.218 319 A C 2.039 179.593 177.584 -0.049 0.000 1.163 319 A CA 1.278 53.284 52.037 -0.051 0.000 0.652 319 A CB -0.789 18.170 19.000 -0.069 0.000 0.808 319 A HN 0.816 nan 8.150 nan 0.000 0.449 320 G N -1.491 107.283 108.800 -0.044 0.000 2.132 320 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.228 320 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.228 320 G C 0.768 175.625 174.900 -0.071 0.000 1.000 320 G CA 1.292 46.360 45.100 -0.053 0.000 0.693 320 G HN 1.293 nan 8.290 nan 0.000 0.515 321 T N -3.155 111.365 114.554 -0.057 0.000 3.081 321 T HA 0.554 4.904 4.350 -0.000 0.000 0.250 321 T C 0.588 175.250 174.700 -0.064 0.000 1.100 321 T CA 0.599 62.657 62.100 -0.069 0.000 1.038 321 T CB 1.135 69.984 68.868 -0.032 0.000 0.962 321 T HN 0.863 nan 8.240 nan 0.000 0.516 322 V N 0.978 120.867 119.914 -0.040 0.000 2.808 322 V HA 0.565 4.685 4.120 -0.000 0.000 0.308 322 V C -0.926 175.151 176.094 -0.029 0.000 1.099 322 V CA -1.232 61.050 62.300 -0.030 0.000 0.920 322 V CB 2.490 34.321 31.823 0.013 0.000 1.014 322 V HN 0.357 nan 8.190 nan 0.000 0.425 323 R N 4.449 124.928 120.500 -0.035 0.000 2.437 323 R HA 0.602 4.942 4.340 -0.000 0.000 0.310 323 R C -1.335 174.959 176.300 -0.009 0.000 0.955 323 R CA -0.724 55.361 56.100 -0.024 0.000 0.851 323 R CB 1.419 31.699 30.300 -0.033 0.000 1.161 323 R HN 0.698 nan 8.270 nan 0.000 0.446 324 L N 6.436 127.659 121.223 -0.000 0.000 2.342 324 L HA 0.186 4.525 4.340 -0.000 0.000 0.285 324 L C 0.557 177.432 176.870 0.008 0.000 1.095 324 L CA -0.470 54.374 54.840 0.008 0.000 0.843 324 L CB 0.979 43.046 42.059 0.012 0.000 1.201 324 L HN 0.510 nan 8.230 nan 0.000 0.445 325 V N 1.695 121.615 119.914 0.010 0.000 3.613 325 V HA 0.757 4.877 4.120 -0.000 0.000 0.283 325 V C 0.779 176.883 176.094 0.018 0.000 1.052 325 V CA -0.372 61.936 62.300 0.014 0.000 0.937 325 V CB 0.614 32.447 31.823 0.017 0.000 1.241 325 V HN 0.617 nan 8.190 nan 0.000 0.429 326 G N -1.063 107.750 108.800 0.021 0.000 2.510 326 G HA2 0.428 4.388 3.960 -0.000 0.000 0.280 326 G HA3 0.428 4.388 3.960 -0.000 0.000 0.280 326 G C 0.365 175.279 174.900 0.025 0.000 1.386 326 G CA 0.332 45.445 45.100 0.022 0.000 1.047 326 G HN 1.071 nan 8.290 nan 0.000 0.527 327 T N -1.630 112.938 114.554 0.024 0.000 3.132 327 T HA 0.210 4.560 4.350 -0.000 0.000 0.274 327 T C -0.279 174.438 174.700 0.028 0.000 1.011 327 T CA 0.045 62.162 62.100 0.028 0.000 0.899 327 T CB -0.413 68.470 68.868 0.025 0.000 1.089 327 T HN 0.539 nan 8.240 nan 0.000 0.543 328 D N 0.663 121.079 120.400 0.027 0.000 2.256 328 D HA 0.270 4.910 4.640 -0.000 0.000 0.246 328 D C 1.450 177.769 176.300 0.032 0.000 1.042 328 D CA -0.773 53.242 54.000 0.026 0.000 0.841 328 D CB 1.270 42.081 40.800 0.019 0.000 1.223 328 D HN -0.036 nan 8.370 nan 0.000 0.470 329 K N 2.808 123.230 120.400 0.036 0.000 2.585 329 K HA -0.164 4.156 4.320 -0.000 0.000 0.194 329 K C 0.802 177.427 176.600 0.042 0.000 1.037 329 K CA 0.908 57.223 56.287 0.047 0.000 0.964 329 K CB 0.068 32.604 32.500 0.059 0.000 0.787 329 K HN 0.475 nan 8.250 nan 0.000 0.488 330 Q N 1.370 121.189 119.800 0.032 0.000 2.084 330 Q HA 0.023 4.363 4.340 -0.000 0.000 0.194 330 Q C 2.237 178.258 176.000 0.036 0.000 0.969 330 Q CA 0.976 56.798 55.803 0.031 0.000 0.829 330 Q CB -0.165 28.586 28.738 0.022 0.000 0.904 330 Q HN 0.411 nan 8.270 nan 0.000 0.464 331 R N 0.468 120.987 120.500 0.032 0.000 2.091 331 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 331 R C 2.355 178.678 176.300 0.038 0.000 1.136 331 R CA 1.108 57.227 56.100 0.032 0.000 0.959 331 R CB -0.270 30.046 30.300 0.026 0.000 0.856 331 R HN 0.208 nan 8.270 nan 0.000 0.437 332 I N 0.005 120.599 120.570 0.040 0.000 2.208 332 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 332 I C 2.163 178.315 176.117 0.059 0.000 1.097 332 I CA 1.129 62.456 61.300 0.045 0.000 1.363 332 I CB -0.158 37.868 38.000 0.044 0.000 1.051 332 I HN 0.075 nan 8.210 nan 0.000 0.413 333 V N 0.568 120.522 119.914 0.067 0.000 2.379 333 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 333 V C 2.321 178.475 176.094 0.100 0.000 1.044 333 V CA 1.701 64.055 62.300 0.090 0.000 1.036 333 V CB -0.566 31.308 31.823 0.084 0.000 0.664 333 V HN 0.418 nan 8.190 nan 0.000 0.453 334 E N -0.335 119.911 120.200 0.077 0.000 2.077 334 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 334 E C 2.304 178.949 176.600 0.075 0.000 0.989 334 E CA 1.171 57.616 56.400 0.075 0.000 0.800 334 E CB -0.133 29.599 29.700 0.054 0.000 0.746 334 E HN 0.546 nan 8.360 nan 0.000 0.452 335 E N 0.584 120.821 120.200 0.063 0.000 2.070 335 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 335 E C 2.374 179.019 176.600 0.075 0.000 1.004 335 E CA 0.911 57.344 56.400 0.056 0.000 0.805 335 E CB -0.426 29.297 29.700 0.039 0.000 0.744 335 E HN 0.127 nan 8.360 nan 0.000 0.451 336 V N 1.393 121.359 119.914 0.087 0.000 2.282 336 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 336 V C 2.452 178.607 176.094 0.102 0.000 1.057 336 V CA 2.339 64.707 62.300 0.112 0.000 1.032 336 V CB -1.074 30.812 31.823 0.107 0.000 0.645 336 V HN 0.294 nan 8.190 nan 0.000 0.447 337 T N -0.425 114.187 114.554 0.098 0.000 2.720 337 T HA -0.251 4.098 4.350 -0.000 0.000 0.268 337 T C 2.029 176.783 174.700 0.091 0.000 1.037 337 T CA 1.854 64.015 62.100 0.102 0.000 1.144 337 T CB -0.307 68.672 68.868 0.186 0.000 0.864 337 T HN 0.414 nan 8.240 nan 0.000 0.444 338 R N 0.632 121.187 120.500 0.092 0.000 2.083 338 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 338 R C 2.453 178.817 176.300 0.107 0.000 1.137 338 R CA 1.309 57.458 56.100 0.083 0.000 0.951 338 R CB -0.550 29.790 30.300 0.067 0.000 0.851 338 R HN 0.363 nan 8.270 nan 0.000 0.434 339 L N 0.755 122.063 121.223 0.141 0.000 2.042 339 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 339 L C 2.451 179.507 176.870 0.310 0.000 1.076 339 L CA 1.173 56.144 54.840 0.219 0.000 0.749 339 L CB -0.264 41.921 42.059 0.210 0.000 0.893 339 L HN 0.301 nan 8.230 nan 0.000 0.432 340 L N -0.456 120.929 121.223 0.270 0.000 2.275 340 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 340 L C 2.519 179.408 176.870 0.031 0.000 1.119 340 L CA 1.174 56.072 54.840 0.097 0.000 0.790 340 L CB -0.249 41.728 42.059 -0.136 0.000 0.919 340 L HN 0.243 nan 8.230 nan 0.000 0.443 341 K N -1.088 119.350 120.400 0.063 0.000 2.313 341 K HA -0.028 4.292 4.320 -0.000 0.000 0.197 341 K C 0.261 176.891 176.600 0.051 0.000 1.061 341 K CA 0.217 56.528 56.287 0.041 0.000 0.980 341 K CB 0.522 33.048 32.500 0.043 0.000 0.888 341 K HN -0.028 nan 8.250 nan 0.000 0.502 342 D N 1.678 122.125 120.400 0.078 0.000 2.485 342 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 342 D C 0.358 176.722 176.300 0.107 0.000 1.112 342 D CA 0.021 54.067 54.000 0.076 0.000 0.911 342 D CB 1.526 42.367 40.800 0.068 0.000 1.019 342 D HN 0.104 nan 8.370 nan 0.000 0.516 343 E N 2.581 122.833 120.200 0.087 0.000 2.265 343 E HA -0.129 4.220 4.350 -0.000 0.000 0.196 343 E C 1.056 177.731 176.600 0.126 0.000 0.996 343 E CA 1.134 57.600 56.400 0.109 0.000 0.832 343 E CB 0.158 29.890 29.700 0.054 0.000 0.756 343 E HN 0.345 nan 8.360 nan 0.000 0.491 344 N N 0.321 119.069 118.700 0.081 0.000 2.300 344 N HA -0.131 4.609 4.740 -0.000 0.000 0.179 344 N C 1.589 177.130 175.510 0.052 0.000 1.016 344 N CA 0.994 54.079 53.050 0.057 0.000 0.876 344 N CB -0.148 38.359 38.487 0.033 0.000 0.979 344 N HN 0.421 nan 8.380 nan 0.000 0.432 345 E N 0.089 120.329 120.200 0.065 0.000 2.046 345 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 345 E C 1.803 178.425 176.600 0.036 0.000 0.982 345 E CA 0.642 57.067 56.400 0.041 0.000 0.800 345 E CB -0.137 29.592 29.700 0.048 0.000 0.756 345 E HN 0.325 nan 8.360 nan 0.000 0.449 346 Y N 1.352 121.633 120.300 -0.031 0.000 2.128 346 Y HA -0.246 4.303 4.550 -0.000 0.000 0.284 346 Y C 2.394 178.247 175.900 -0.078 0.000 1.154 346 Y CA 1.966 60.024 58.100 -0.070 0.000 1.149 346 Y CB -0.045 38.399 38.460 -0.028 0.000 0.976 346 Y HN 0.076 nan 8.280 nan 0.000 0.505 347 Q N 0.798 120.674 119.800 0.126 0.000 2.170 347 Q HA -0.026 4.313 4.340 -0.000 0.000 0.203 347 Q C 1.302 177.253 176.000 -0.082 0.000 0.976 347 Q CA 0.937 56.757 55.803 0.029 0.000 0.858 347 Q CB -1.037 27.742 28.738 0.068 0.000 0.907 347 Q HN 0.507 nan 8.270 nan 0.000 0.433 351 R N 1.965 122.362 120.500 -0.171 0.000 2.276 351 R HA 0.432 4.772 4.340 -0.000 0.000 0.203 351 R C 0.758 176.920 176.300 -0.231 0.000 1.017 351 R CA 0.785 56.785 56.100 -0.167 0.000 1.010 351 R CB 0.012 30.232 30.300 -0.134 0.000 0.900 351 R HN 0.417 nan 8.270 nan 0.000 0.469 352 A N 0.814 123.517 122.820 -0.195 0.000 2.520 352 A HA 0.037 4.356 4.320 -0.000 0.000 0.245 352 A C -0.812 176.677 177.584 -0.157 0.000 1.072 352 A CA -0.033 51.892 52.037 -0.186 0.000 0.761 352 A CB -0.119 18.807 19.000 -0.123 0.000 1.004 352 A HN 0.377 nan 8.150 nan 0.000 0.499 353 H N 1.491 120.529 119.070 -0.053 0.000 2.815 353 H HA 0.055 4.611 4.556 -0.000 0.000 0.350 353 H C 0.636 175.933 175.328 -0.051 0.000 1.080 353 H CA 0.183 56.203 56.048 -0.046 0.000 1.433 353 H CB 0.530 30.266 29.762 -0.042 0.000 1.432 353 H HN 0.745 nan 8.280 nan 0.000 0.592 354 N N 4.278 123.048 118.700 0.117 0.000 2.431 354 N HA -0.014 4.726 4.740 -0.000 0.000 0.265 354 N C -1.637 173.869 175.510 -0.005 0.000 1.184 354 N CA -1.915 51.171 53.050 0.060 0.000 0.943 354 N CB 0.841 39.383 38.487 0.092 0.000 1.080 354 N HN 0.456 nan 8.380 nan 0.000 0.477 355 P HA -0.112 nan 4.420 nan 0.000 0.221 355 P C 0.447 177.545 177.300 -0.338 0.000 1.150 355 P CA 1.204 64.131 63.100 -0.289 0.000 0.800 355 P CB 0.027 31.456 31.700 -0.452 0.000 0.787 356 Y N 0.346 120.656 120.300 0.016 0.000 2.583 356 Y HA 0.337 4.887 4.550 -0.000 0.000 0.293 356 Y C 1.715 177.625 175.900 0.018 0.000 1.157 356 Y CA 0.674 58.785 58.100 0.017 0.000 1.315 356 Y CB -0.269 38.203 38.460 0.020 0.000 1.021 356 Y HN 0.004 nan 8.280 nan 0.000 0.536 357 G N -1.314 107.552 108.800 0.110 0.000 2.579 357 G HA2 0.239 4.198 3.960 -0.000 0.000 0.292 357 G HA3 0.239 4.198 3.960 -0.000 0.000 0.292 357 G C -1.044 173.879 174.900 0.037 0.000 1.484 357 G CA -0.472 44.675 45.100 0.078 0.000 0.813 357 G HN -0.090 nan 8.290 nan 0.000 0.515 358 D N -1.067 119.346 120.400 0.022 0.000 2.423 358 D HA 0.322 4.962 4.640 -0.000 0.000 0.212 358 D C 1.897 178.209 176.300 0.020 0.000 1.060 358 D CA 1.724 55.723 54.000 -0.001 0.000 0.872 358 D CB 0.341 41.131 40.800 -0.016 0.000 1.012 358 D HN 1.562 nan 8.370 nan 0.000 0.503 359 G N 0.443 109.265 108.800 0.037 0.000 2.175 359 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 359 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 359 G C 0.706 175.631 174.900 0.041 0.000 0.982 359 G CA 0.162 45.293 45.100 0.051 0.000 0.641 359 G HN 0.294 nan 8.290 nan 0.000 0.527 360 Q N -0.551 119.262 119.800 0.022 0.000 2.157 360 Q HA 0.600 4.940 4.340 -0.000 0.000 0.229 360 Q C 2.052 178.046 176.000 -0.010 0.000 0.827 360 Q CA 0.685 56.494 55.803 0.009 0.000 1.055 360 Q CB 0.666 29.407 28.738 0.005 0.000 1.157 360 Q HN 0.698 nan 8.270 nan 0.000 0.482 361 A N 0.190 123.003 122.820 -0.012 0.000 1.865 361 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 361 A C 2.191 179.716 177.584 -0.099 0.000 1.191 361 A CA 1.616 53.631 52.037 -0.036 0.000 0.623 361 A CB -0.819 18.165 19.000 -0.026 0.000 0.826 361 A HN 0.490 nan 8.150 nan 0.000 0.444 362 C N -1.067 118.167 119.300 -0.109 0.000 2.403 362 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 362 C C 3.268 178.168 174.990 -0.149 0.000 1.248 362 C CA 1.385 60.306 59.018 -0.161 0.000 1.762 362 C CB -1.356 26.306 27.740 -0.130 0.000 2.014 362 C HN 0.673 nan 8.230 nan 0.000 0.486 363 S N -0.085 115.563 115.700 -0.086 0.000 2.355 363 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 363 S C 2.126 176.677 174.600 -0.082 0.000 1.031 363 S CA 1.139 59.301 58.200 -0.064 0.000 0.993 363 S CB -0.195 62.990 63.200 -0.025 0.000 0.859 363 S HN 0.611 nan 8.310 nan 0.000 0.453 364 R N 0.281 120.736 120.500 -0.076 0.000 2.115 364 R HA 0.064 4.404 4.340 -0.000 0.000 0.230 364 R C 2.228 178.447 176.300 -0.135 0.000 1.111 364 R CA 1.346 57.409 56.100 -0.061 0.000 0.976 364 R CB -0.440 29.859 30.300 -0.000 0.000 0.870 364 R HN 0.463 nan 8.270 nan 0.000 0.445 365 I N 0.987 121.402 120.570 -0.258 0.000 2.252 365 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 365 I C 2.244 178.111 176.117 -0.417 0.000 1.102 365 I CA 1.212 62.191 61.300 -0.534 0.000 1.385 365 I CB -0.218 37.283 38.000 -0.831 0.000 1.064 365 I HN 0.133 nan 8.210 nan 0.000 0.414 366 L N 0.155 121.203 121.223 -0.292 0.000 2.056 366 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 366 L C 2.563 179.389 176.870 -0.074 0.000 1.078 366 L CA 1.323 56.057 54.840 -0.175 0.000 0.749 366 L CB -0.704 41.308 42.059 -0.080 0.000 0.901 366 L HN 0.234 nan 8.230 nan 0.000 0.433 367 E N 0.785 120.922 120.200 -0.106 0.000 2.077 367 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 367 E C 2.152 178.685 176.600 -0.111 0.000 0.989 367 E CA 1.570 57.912 56.400 -0.097 0.000 0.800 367 E CB -0.069 29.590 29.700 -0.067 0.000 0.746 367 E HN 0.367 nan 8.360 nan 0.000 0.452 368 A N 0.321 123.033 122.820 -0.180 0.000 1.902 368 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 368 A C 2.280 179.772 177.584 -0.154 0.000 1.181 368 A CA 1.343 53.175 52.037 -0.342 0.000 0.623 368 A CB -0.716 17.795 19.000 -0.815 0.000 0.818 368 A HN 0.337 nan 8.150 nan 0.000 0.443 369 L N -0.880 120.291 121.223 -0.086 0.000 2.046 369 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 369 L C 2.616 179.559 176.870 0.123 0.000 1.077 369 L CA 1.829 56.682 54.840 0.023 0.000 0.747 369 L CB -0.398 41.665 42.059 0.008 0.000 0.896 369 L HN 0.362 nan 8.230 nan 0.000 0.432 370 K N -0.037 120.364 120.400 0.002 0.000 2.007 370 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 370 K C 1.242 177.831 176.600 -0.019 0.000 1.047 370 K CA 1.194 57.392 56.287 -0.148 0.000 0.937 370 K CB -0.058 32.148 32.500 -0.490 0.000 0.718 370 K HN 0.284 nan 8.250 nan 0.000 0.438 371 N N 0.971 119.665 118.700 -0.010 0.000 2.322 371 N HA 0.022 4.762 4.740 -0.000 0.000 0.216 371 N C -0.220 175.353 175.510 0.104 0.000 1.144 371 N CA 0.365 53.439 53.050 0.040 0.000 0.830 371 N CB 0.454 38.956 38.487 0.025 0.000 1.034 371 N HN 0.191 nan 8.380 nan 0.000 0.484 372 N N 0.403 119.194 118.700 0.151 0.000 2.361 372 N HA 0.012 4.752 4.740 -0.000 0.000 0.253 372 N C -0.411 175.261 175.510 0.270 0.000 1.413 372 N CA -0.217 52.966 53.050 0.221 0.000 0.821 372 N CB 1.544 40.221 38.487 0.316 0.000 1.380 372 N HN 0.141 nan 8.380 nan 0.000 0.493 373 R N 1.386 122.036 120.500 0.250 0.000 2.583 373 R HA 0.080 4.419 4.340 -0.000 0.000 0.274 373 R C 0.194 176.611 176.300 0.195 0.000 0.998 373 R CA 0.260 56.534 56.100 0.289 0.000 1.081 373 R CB 0.499 30.934 30.300 0.224 0.000 0.940 373 R HN 0.004 nan 8.270 nan 0.000 0.413 374 I N 3.367 124.058 120.570 0.201 0.000 2.452 374 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 374 I C 0.177 176.340 176.117 0.075 0.000 1.079 374 I CA 0.547 61.888 61.300 0.068 0.000 1.387 374 I CB 1.208 39.212 38.000 0.008 0.000 1.404 374 I HN 0.618 nan 8.210 nan 0.000 0.522 375 S N 6.856 122.584 115.700 0.046 0.000 2.508 375 S HA 0.532 5.002 4.470 -0.000 0.000 0.284 375 S C 0.495 175.111 174.600 0.026 0.000 1.192 375 S CA -0.685 57.538 58.200 0.039 0.000 1.070 375 S CB 1.251 64.472 63.200 0.034 0.000 1.004 375 S HN 0.346 nan 8.310 nan 0.000 0.493 376 L N 0.000 121.237 121.223 0.023 0.000 2.949 376 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 376 L CA 0.000 54.849 54.840 0.015 0.000 0.813 376 L CB 0.000 42.064 42.059 0.008 0.000 0.961 376 L HN 0.000 nan 8.230 nan 0.000 0.502