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 1bga_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIFQFPQDFM WGTATAAYQI EGAYQEDGRG LSIWDTFAHT PGKVFNGDNG DATA SEQUENCE NVACDSYHRY EEDIRLMKEL GIRTYRFSVS WPRIFPNGDG EVNQEGLDYY DATA SEQUENCE HRVVDLLNDN GIEPFCTLYH WDLPQALQDA GGWGNRRTIQ AFVQFAETMF DATA SEQUENCE REFHGKIQHW LTFNEPWCIA FLSNMLGVHA PGLTNLQTAI DVGHHLLVAH DATA SEQUENCE GLSVRRFREL GTSGQIGIAP NVSWAVPYST SEEDKAACAR TISLHSDWFL DATA SEQUENCE QPIYQGSYPQ FLVDWFAEQG ATVPIQDGDM DIIGEPIDMI GINYYSMSVN DATA SEQUENCE RFNPEAGFLQ SEEINMGLPV TDIGWPVESR GLYEVLHYLQ KYGNIDIYIT DATA SEQUENCE ENGACINDEV VNGKVQDDRR ISYMQQHLVQ VHRTIHDGLH VKGYMAWSLL DATA SEQUENCE DNFEWAEGYN MRFGMIHVDF RTQVRTPKES YYWYRNVVSN NWLETRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.517 174.700 -0.304 0.000 1.109 2 T CA 0.000 61.951 62.100 -0.248 0.000 1.349 2 T CB 0.000 68.639 68.868 -0.381 0.000 0.612 3 I N 2.742 123.028 120.570 -0.475 0.000 2.377 3 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 3 I C -1.048 174.675 176.117 -0.656 0.000 0.987 3 I CA -0.786 60.328 61.300 -0.311 0.000 1.185 3 I CB 1.013 38.868 38.000 -0.242 0.000 1.341 3 I HN 0.565 nan 8.210 nan 0.000 0.455 4 F N 4.693 124.551 119.950 -0.153 0.000 2.430 4 F HA 0.328 4.855 4.527 -0.000 0.000 0.362 4 F C 0.245 175.935 175.800 -0.183 0.000 1.103 4 F CA -0.797 56.880 58.000 -0.539 0.000 1.045 4 F CB 1.136 39.766 39.000 -0.618 0.000 1.276 4 F HN 0.374 nan 8.300 nan 0.000 0.444 5 Q N 2.864 122.646 119.800 -0.030 0.000 2.286 5 Q HA 0.424 4.763 4.340 -0.000 0.000 0.257 5 Q C -1.367 174.766 176.000 0.221 0.000 0.941 5 Q CA 0.115 56.046 55.803 0.213 0.000 0.912 5 Q CB 0.554 29.344 28.738 0.087 0.000 1.192 5 Q HN 0.452 nan 8.270 nan 0.000 0.410 6 F N 4.503 124.643 119.950 0.318 0.000 2.408 6 F HA 0.515 5.041 4.527 -0.000 0.000 0.325 6 F C -1.670 174.231 175.800 0.168 0.000 1.082 6 F CA -2.271 55.834 58.000 0.175 0.000 1.032 6 F CB 0.897 39.917 39.000 0.034 0.000 1.259 6 F HN 0.568 nan 8.300 nan 0.000 0.503 7 P HA 0.021 nan 4.420 nan 0.000 0.268 7 P C 0.105 177.579 177.300 0.290 0.000 1.205 7 P CA -0.008 63.236 63.100 0.241 0.000 0.771 7 P CB 0.728 32.552 31.700 0.206 0.000 0.858 8 Q N 2.360 122.293 119.800 0.221 0.000 2.133 8 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 8 Q C 0.623 176.747 176.000 0.208 0.000 0.991 8 Q CA 2.118 58.044 55.803 0.205 0.000 0.867 8 Q CB -0.525 28.301 28.738 0.147 0.000 0.911 8 Q HN 0.392 nan 8.270 nan 0.000 0.417 9 D N -0.732 119.781 120.400 0.188 0.000 2.342 9 D HA 0.030 4.670 4.640 -0.000 0.000 0.221 9 D C -0.574 175.820 176.300 0.156 0.000 1.101 9 D CA -0.176 53.919 54.000 0.159 0.000 0.837 9 D CB -0.308 40.563 40.800 0.118 0.000 0.938 9 D HN 0.181 nan 8.370 nan 0.000 0.508 10 F N 1.944 121.911 119.950 0.029 0.000 2.608 10 F HA 0.001 4.528 4.527 -0.000 0.000 0.380 10 F C 0.561 176.240 175.800 -0.200 0.000 1.083 10 F CA -0.005 57.924 58.000 -0.118 0.000 1.266 10 F CB 0.510 39.401 39.000 -0.182 0.000 1.076 10 F HN -0.186 nan 8.300 nan 0.000 0.574 11 M N 7.632 126.750 119.600 -0.804 0.000 2.063 11 M HA 0.234 4.714 4.480 -0.000 0.000 0.348 11 M C -1.667 174.284 176.300 -0.581 0.000 1.180 11 M CA -0.235 54.788 55.300 -0.461 0.000 1.059 11 M CB 0.399 32.887 32.600 -0.187 0.000 1.544 11 M HN 0.646 nan 8.290 nan 0.000 0.447 12 W N 4.018 125.268 121.300 -0.083 0.000 2.417 12 W HA 0.714 5.374 4.660 -0.000 0.000 0.317 12 W C 0.346 176.894 176.519 0.048 0.000 1.121 12 W CA -0.219 57.137 57.345 0.018 0.000 1.208 12 W CB 1.783 31.212 29.460 -0.052 0.000 1.253 12 W HN 0.798 nan 8.180 nan 0.000 0.533 13 G N 0.560 109.611 108.800 0.419 0.000 2.619 13 G HA2 0.660 4.619 3.960 -0.000 0.000 0.305 13 G HA3 0.660 4.619 3.960 -0.000 0.000 0.305 13 G C -1.067 174.031 174.900 0.331 0.000 1.330 13 G CA -0.668 44.608 45.100 0.294 0.000 0.789 13 G HN 0.445 nan 8.290 nan 0.000 0.487 14 T N -3.123 111.581 114.554 0.251 0.000 2.838 14 T HA 0.915 5.265 4.350 -0.000 0.000 0.292 14 T C -0.423 174.370 174.700 0.156 0.000 1.113 14 T CA -0.044 62.168 62.100 0.186 0.000 1.008 14 T CB 1.767 70.748 68.868 0.187 0.000 1.259 14 T HN 2.173 nan 8.240 nan 0.000 0.520 15 A N 0.616 123.467 122.820 0.051 0.000 2.556 15 A HA 0.998 5.318 4.320 -0.000 0.000 0.294 15 A C -0.142 177.322 177.584 -0.201 0.000 1.091 15 A CA -0.517 51.530 52.037 0.018 0.000 0.704 15 A CB 1.503 20.636 19.000 0.222 0.000 1.300 15 A HN 1.757 nan 8.150 nan 0.000 0.406 16 T N -2.218 112.300 114.554 -0.061 0.000 2.762 16 T HA 0.879 5.229 4.350 -0.000 0.000 0.301 16 T C -0.550 174.221 174.700 0.119 0.000 1.299 16 T CA -0.135 61.910 62.100 -0.091 0.000 1.005 16 T CB 1.375 70.278 68.868 0.059 0.000 1.377 16 T HN 2.288 nan 8.240 nan 0.000 0.504 17 A N -0.134 122.712 122.820 0.043 0.000 2.414 17 A HA 0.901 5.220 4.320 -0.000 0.000 0.306 17 A C 1.241 178.811 177.584 -0.024 0.000 1.054 17 A CA -0.377 51.552 52.037 -0.180 0.000 0.724 17 A CB 1.161 19.701 19.000 -0.765 0.000 1.267 17 A HN 1.611 nan 8.150 nan 0.000 0.418 18 A N 1.015 123.895 122.820 0.100 0.000 1.869 18 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 18 A C 1.829 179.505 177.584 0.154 0.000 1.203 18 A CA 2.405 54.576 52.037 0.225 0.000 0.638 18 A CB -1.116 18.096 19.000 0.353 0.000 0.831 18 A HN 1.428 nan 8.150 nan 0.000 0.450 19 Y N 0.664 120.984 120.300 0.034 0.000 2.403 19 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 19 Y C 2.431 178.214 175.900 -0.196 0.000 1.143 19 Y CA 1.919 59.999 58.100 -0.033 0.000 1.257 19 Y CB -0.244 38.248 38.460 0.055 0.000 0.984 19 Y HN 0.490 nan 8.280 nan 0.000 0.550 20 Q N -0.695 118.896 119.800 -0.348 0.000 2.245 20 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 20 Q C 1.892 177.781 176.000 -0.185 0.000 0.955 20 Q CA 1.650 57.204 55.803 -0.415 0.000 0.870 20 Q CB 0.171 28.623 28.738 -0.477 0.000 0.945 20 Q HN 0.748 nan 8.270 nan 0.000 0.461 21 I N -3.491 117.027 120.570 -0.086 0.000 4.197 21 I HA 0.210 4.380 4.170 -0.000 0.000 0.307 21 I C 0.004 176.148 176.117 0.046 0.000 1.236 21 I CA -0.290 61.023 61.300 0.020 0.000 1.321 21 I CB 0.344 38.387 38.000 0.070 0.000 1.309 21 I HN -0.209 nan 8.210 nan 0.000 0.450 22 E N 2.865 123.098 120.200 0.056 0.000 2.376 22 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 22 E C 0.037 176.626 176.600 -0.018 0.000 1.009 22 E CA 0.117 56.558 56.400 0.069 0.000 0.902 22 E CB 0.919 30.692 29.700 0.120 0.000 0.972 22 E HN 0.521 nan 8.360 nan 0.000 0.439 23 G N 1.806 110.601 108.800 -0.007 0.000 4.766 23 G HA2 0.475 4.435 3.960 -0.000 0.000 0.331 23 G HA3 0.475 4.435 3.960 -0.000 0.000 0.331 23 G C -0.218 174.669 174.900 -0.021 0.000 1.473 23 G CA -0.269 44.824 45.100 -0.013 0.000 1.076 23 G HN 0.465 nan 8.290 nan 0.000 0.544 24 A N 1.290 124.037 122.820 -0.121 0.000 3.464 24 A HA 0.392 4.712 4.320 -0.000 0.000 0.243 24 A C 0.454 177.920 177.584 -0.197 0.000 1.100 24 A CA -0.428 51.479 52.037 -0.217 0.000 0.957 24 A CB -0.636 17.961 19.000 -0.672 0.000 1.340 24 A HN 0.939 nan 8.150 nan 0.000 0.645 25 Y N -0.252 119.974 120.300 -0.124 0.000 2.384 25 Y HA -0.106 4.444 4.550 -0.000 0.000 0.289 25 Y C 1.285 177.166 175.900 -0.032 0.000 1.152 25 Y CA 2.393 60.474 58.100 -0.031 0.000 1.258 25 Y CB -0.110 38.401 38.460 0.086 0.000 0.979 25 Y HN 0.468 nan 8.280 nan 0.000 0.549 26 Q N 0.210 119.671 119.800 -0.564 0.000 2.189 26 Q HA 0.151 4.491 4.340 -0.000 0.000 0.223 26 Q C -0.151 175.682 176.000 -0.277 0.000 0.828 26 Q CA -0.178 55.332 55.803 -0.488 0.000 0.967 26 Q CB 0.739 29.103 28.738 -0.623 0.000 1.139 26 Q HN 0.527 nan 8.270 nan 0.000 0.497 27 E N 1.151 121.184 120.200 -0.279 0.000 2.349 27 E HA -0.020 4.330 4.350 -0.000 0.000 0.265 27 E C -0.556 175.923 176.600 -0.200 0.000 1.064 27 E CA -0.220 56.043 56.400 -0.229 0.000 0.886 27 E CB 0.529 30.054 29.700 -0.292 0.000 1.036 27 E HN 0.070 nan 8.360 nan 0.000 0.413 28 D N 2.413 122.768 120.400 -0.076 0.000 2.702 28 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 28 D C 0.545 176.841 176.300 -0.008 0.000 1.164 28 D CA 1.474 55.473 54.000 -0.002 0.000 0.638 28 D CB -1.552 39.300 40.800 0.087 0.000 1.041 28 D HN 0.852 nan 8.370 nan 0.000 0.422 29 G N -0.032 108.748 108.800 -0.033 0.000 2.160 29 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.251 29 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.251 29 G C 0.334 175.223 174.900 -0.018 0.000 1.008 29 G CA 0.398 45.486 45.100 -0.020 0.000 0.724 29 G HN 0.679 nan 8.290 nan 0.000 0.514 30 R N 0.595 121.066 120.500 -0.049 0.000 2.489 30 R HA 0.463 4.802 4.340 -0.000 0.000 0.287 30 R C 1.061 177.352 176.300 -0.016 0.000 1.053 30 R CA 0.470 56.558 56.100 -0.020 0.000 1.036 30 R CB 0.072 30.341 30.300 -0.050 0.000 0.966 30 R HN 0.327 nan 8.270 nan 0.000 0.432 31 G N 3.663 112.472 108.800 0.015 0.000 2.477 31 G HA2 0.342 4.302 3.960 -0.000 0.000 0.304 31 G HA3 0.342 4.302 3.960 -0.000 0.000 0.304 31 G C -0.298 174.620 174.900 0.031 0.000 1.175 31 G CA -0.896 44.208 45.100 0.007 0.000 0.907 31 G HN 0.521 nan 8.290 nan 0.000 0.509 32 L N 0.753 121.998 121.223 0.037 0.000 2.439 32 L HA 0.337 4.677 4.340 -0.000 0.000 0.269 32 L C 1.149 178.030 176.870 0.018 0.000 1.179 32 L CA -0.317 54.566 54.840 0.072 0.000 0.828 32 L CB 1.169 43.284 42.059 0.094 0.000 1.106 32 L HN 0.651 nan 8.230 nan 0.000 0.467 33 S N 2.011 117.724 115.700 0.022 0.000 2.718 33 S HA 0.414 4.884 4.470 -0.000 0.000 0.300 33 S C 1.041 175.625 174.600 -0.027 0.000 1.117 33 S CA -0.879 57.315 58.200 -0.009 0.000 1.002 33 S CB 1.322 64.538 63.200 0.026 0.000 1.092 33 S HN 0.610 nan 8.310 nan 0.000 0.542 34 I N -2.668 117.885 120.570 -0.029 0.000 2.567 34 I HA 0.015 4.185 4.170 -0.000 0.000 0.257 34 I C 1.641 177.677 176.117 -0.134 0.000 1.184 34 I CA 0.973 62.221 61.300 -0.087 0.000 1.451 34 I CB -0.397 37.528 38.000 -0.126 0.000 1.089 34 I HN 0.638 nan 8.210 nan 0.000 0.441 35 W N 2.159 123.371 121.300 -0.148 0.000 2.476 35 W HA -0.038 4.622 4.660 -0.000 0.000 0.281 35 W C 1.975 178.290 176.519 -0.339 0.000 1.230 35 W CA 1.107 58.330 57.345 -0.203 0.000 1.287 35 W CB -0.069 29.181 29.460 -0.351 0.000 1.108 35 W HN 0.157 nan 8.180 nan 0.000 0.567 36 D N -0.912 119.357 120.400 -0.220 0.000 2.097 36 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 36 D C 2.115 178.194 176.300 -0.369 0.000 0.989 36 D CA 2.279 56.095 54.000 -0.306 0.000 0.827 36 D CB -0.625 40.146 40.800 -0.048 0.000 0.966 36 D HN -0.087 nan 8.370 nan 0.000 0.456 37 T N 0.266 114.766 114.554 -0.090 0.000 2.635 37 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 37 T C 1.636 176.357 174.700 0.034 0.000 1.040 37 T CA 0.896 63.003 62.100 0.011 0.000 1.156 37 T CB -0.567 68.313 68.868 0.020 0.000 0.863 37 T HN 0.078 nan 8.240 nan 0.000 0.430 38 F N 2.137 121.988 119.950 -0.165 0.000 2.069 38 F HA -0.060 4.466 4.527 -0.000 0.000 0.298 38 F C 2.550 178.337 175.800 -0.022 0.000 1.113 38 F CA 1.094 58.986 58.000 -0.179 0.000 1.214 38 F CB -0.892 37.816 39.000 -0.486 0.000 0.978 38 F HN 0.152 nan 8.300 nan 0.000 0.474 39 A N -1.199 121.704 122.820 0.138 0.000 2.019 39 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 39 A C 1.705 179.336 177.584 0.078 0.000 1.164 39 A CA 1.667 53.799 52.037 0.158 0.000 0.644 39 A CB -1.082 18.083 19.000 0.275 0.000 0.805 39 A HN 0.573 nan 8.150 nan 0.000 0.449 40 H N -0.008 119.085 119.070 0.037 0.000 2.556 40 H HA 0.107 4.663 4.556 -0.000 0.000 0.268 40 H C -0.171 175.139 175.328 -0.031 0.000 0.996 40 H CA 0.669 56.717 56.048 0.000 0.000 1.157 40 H CB -0.444 29.328 29.762 0.017 0.000 1.355 40 H HN 0.271 nan 8.280 nan 0.000 0.597 41 T N 3.220 117.785 114.554 0.018 0.000 2.767 41 T HA 0.265 4.614 4.350 -0.000 0.000 0.288 41 T C -2.407 172.242 174.700 -0.085 0.000 0.963 41 T CA -1.529 60.540 62.100 -0.053 0.000 1.019 41 T CB 1.860 70.650 68.868 -0.130 0.000 0.923 41 T HN -0.019 nan 8.240 nan 0.000 0.468 42 P HA 0.243 nan 4.420 nan 0.000 0.264 42 P C 1.099 178.358 177.300 -0.069 0.000 1.193 42 P CA 0.815 63.886 63.100 -0.048 0.000 0.763 42 P CB 0.347 32.028 31.700 -0.032 0.000 0.810 43 G N 2.633 111.397 108.800 -0.061 0.000 2.225 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 43 G C 1.254 176.104 174.900 -0.084 0.000 0.988 43 G CA 0.059 45.129 45.100 -0.050 0.000 0.625 43 G HN 0.441 nan 8.290 nan 0.000 0.527 44 K N -0.191 120.084 120.400 -0.209 0.000 2.098 44 K HA 0.354 4.674 4.320 -0.000 0.000 0.203 44 K C 1.132 177.639 176.600 -0.156 0.000 1.051 44 K CA 1.051 57.079 56.287 -0.432 0.000 0.957 44 K CB -0.009 31.763 32.500 -1.213 0.000 0.738 44 K HN 0.444 nan 8.250 nan 0.000 0.447 45 V N 1.893 121.803 119.914 -0.006 0.000 2.680 45 V HA 0.216 4.336 4.120 -0.000 0.000 0.309 45 V C -0.433 175.781 176.094 0.200 0.000 1.052 45 V CA -1.288 61.145 62.300 0.222 0.000 0.908 45 V CB 1.603 33.662 31.823 0.394 0.000 1.001 45 V HN 0.128 nan 8.190 nan 0.000 0.431 46 F N 5.245 125.265 119.950 0.117 0.000 2.604 46 F HA 0.021 4.548 4.527 -0.000 0.000 0.393 46 F C 1.475 177.332 175.800 0.094 0.000 1.043 46 F CA 1.432 59.485 58.000 0.089 0.000 1.227 46 F CB -0.319 38.724 39.000 0.072 0.000 1.016 46 F HN 0.879 nan 8.300 nan 0.000 0.556 47 N N 3.611 121.827 118.700 -0.806 0.000 2.778 47 N HA -0.237 4.502 4.740 -0.000 0.000 0.249 47 N C 0.954 176.345 175.510 -0.198 0.000 1.069 47 N CA 0.830 53.504 53.050 -0.627 0.000 0.831 47 N CB -1.293 36.705 38.487 -0.815 0.000 1.142 47 N HN 1.537 nan 8.380 nan 0.000 0.573 48 G N -0.156 108.597 108.800 -0.078 0.000 2.168 48 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 48 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 48 G C -0.131 174.824 174.900 0.092 0.000 0.997 48 G CA 0.658 45.766 45.100 0.014 0.000 0.708 48 G HN 0.654 nan 8.290 nan 0.000 0.520 49 D N 0.627 121.124 120.400 0.160 0.000 2.362 49 D HA 0.469 5.109 4.640 -0.000 0.000 0.238 49 D C 0.918 177.379 176.300 0.268 0.000 1.212 49 D CA 1.033 55.197 54.000 0.275 0.000 0.902 49 D CB 0.668 41.706 40.800 0.397 0.000 1.180 49 D HN 0.771 nan 8.370 nan 0.000 0.445 50 N N -2.918 115.802 118.700 0.034 0.000 3.106 50 N HA 0.420 5.160 4.740 -0.000 0.000 0.253 50 N C -0.033 174.938 175.510 -0.898 0.000 1.506 50 N CA -0.999 51.775 53.050 -0.461 0.000 0.876 50 N CB 0.642 39.064 38.487 -0.108 0.000 1.452 50 N HN 0.199 nan 8.380 nan 0.000 0.542 51 G N -0.999 107.135 108.800 -1.109 0.000 3.448 51 G HA2 0.038 3.998 3.960 -0.000 0.000 0.261 51 G HA3 0.038 3.998 3.960 -0.000 0.000 0.261 51 G C 0.084 174.638 174.900 -0.576 0.000 1.173 51 G CA -0.322 44.087 45.100 -1.153 0.000 0.835 51 G HN 0.501 nan 8.290 nan 0.000 0.534 52 N N 0.425 118.876 118.700 -0.414 0.000 2.094 52 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 52 N C 1.990 177.467 175.510 -0.055 0.000 1.023 52 N CA 1.390 54.228 53.050 -0.353 0.000 0.857 52 N CB 0.034 38.283 38.487 -0.397 0.000 1.013 52 N HN 0.285 nan 8.380 nan 0.000 0.426 53 V N -0.942 118.922 119.914 -0.083 0.000 3.090 53 V HA 0.377 4.497 4.120 -0.000 0.000 0.237 53 V C 1.277 177.359 176.094 -0.019 0.000 1.209 53 V CA 0.614 62.905 62.300 -0.015 0.000 1.209 53 V CB -0.378 31.441 31.823 -0.007 0.000 0.971 53 V HN 0.387 nan 8.190 nan 0.000 0.477 54 A N 0.335 123.133 122.820 -0.038 0.000 5.318 54 A HA -0.405 3.915 4.320 -0.000 0.000 0.329 54 A C 1.501 179.191 177.584 0.177 0.000 1.789 54 A CA 2.204 54.292 52.037 0.086 0.000 0.711 54 A CB -1.973 17.016 19.000 -0.019 0.000 1.398 54 A HN 0.632 nan 8.150 nan 0.000 0.392 55 C N -0.285 119.131 119.300 0.194 0.000 2.791 55 C HA 0.469 4.929 4.460 -0.000 0.000 0.270 55 C C 0.976 176.032 174.990 0.111 0.000 1.257 55 C CA 0.924 60.051 59.018 0.182 0.000 1.699 55 C CB -0.988 26.843 27.740 0.151 0.000 1.904 55 C HN 1.025 nan 8.230 nan 0.000 0.603 56 D N 0.775 121.238 120.400 0.105 0.000 2.751 56 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 56 D C 1.113 177.492 176.300 0.132 0.000 1.149 56 D CA 0.907 54.985 54.000 0.129 0.000 0.682 56 D CB -1.116 39.784 40.800 0.166 0.000 1.068 56 D HN 0.415 nan 8.370 nan 0.000 0.429 57 S N -1.157 114.616 115.700 0.123 0.000 2.507 57 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 57 S C 1.324 176.050 174.600 0.211 0.000 0.988 57 S CA 0.519 58.818 58.200 0.165 0.000 0.944 57 S CB -0.213 63.092 63.200 0.175 0.000 0.762 57 S HN 0.597 nan 8.310 nan 0.000 0.526 58 Y N 1.714 121.951 120.300 -0.105 0.000 2.274 58 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 58 Y C 1.848 177.631 175.900 -0.195 0.000 1.145 58 Y CA 1.719 59.550 58.100 -0.449 0.000 1.203 58 Y CB -0.171 37.833 38.460 -0.760 0.000 0.984 58 Y HN 0.454 nan 8.280 nan 0.000 0.533 59 H N -2.193 116.985 119.070 0.181 0.000 2.729 59 H HA 0.298 4.854 4.556 -0.000 0.000 0.263 59 H C 1.366 176.694 175.328 0.001 0.000 0.961 59 H CA 0.182 56.296 56.048 0.110 0.000 1.217 59 H CB 0.346 30.165 29.762 0.094 0.000 1.447 59 H HN 0.056 nan 8.280 nan 0.000 0.496 60 R N 1.037 121.616 120.500 0.132 0.000 2.427 60 R HA 0.035 4.375 4.340 -0.000 0.000 0.262 60 R C 0.741 177.005 176.300 -0.060 0.000 0.943 60 R CA -0.059 56.036 56.100 -0.008 0.000 1.081 60 R CB -0.037 30.278 30.300 0.025 0.000 1.166 60 R HN 0.483 nan 8.270 nan 0.000 0.534 61 Y N 0.403 120.714 120.300 0.019 0.000 2.193 61 Y HA -0.165 4.385 4.550 -0.000 0.000 0.285 61 Y C 1.356 177.220 175.900 -0.060 0.000 1.166 61 Y CA 1.086 59.175 58.100 -0.019 0.000 1.181 61 Y CB -0.467 37.987 38.460 -0.010 0.000 0.976 61 Y HN 0.006 nan 8.280 nan 0.000 0.520 62 E N 0.604 120.447 120.200 -0.595 0.000 2.077 62 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 62 E C 2.147 178.640 176.600 -0.179 0.000 0.989 62 E CA 1.288 57.474 56.400 -0.357 0.000 0.800 62 E CB -0.207 29.226 29.700 -0.445 0.000 0.746 62 E HN 0.773 nan 8.360 nan 0.000 0.452 63 E N 1.112 121.210 120.200 -0.169 0.000 2.047 63 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 63 E C 1.413 177.961 176.600 -0.087 0.000 0.987 63 E CA 1.361 57.697 56.400 -0.108 0.000 0.799 63 E CB 0.099 29.741 29.700 -0.095 0.000 0.752 63 E HN 0.113 nan 8.360 nan 0.000 0.449 64 D N 0.778 121.127 120.400 -0.084 0.000 2.123 64 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 64 D C 2.079 178.308 176.300 -0.118 0.000 0.992 64 D CA 1.144 55.091 54.000 -0.088 0.000 0.833 64 D CB -0.258 40.494 40.800 -0.080 0.000 0.954 64 D HN 0.349 nan 8.370 nan 0.000 0.455 65 I N 0.467 120.965 120.570 -0.121 0.000 2.394 65 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 65 I C 2.571 178.643 176.117 -0.076 0.000 1.136 65 I CA 0.646 61.869 61.300 -0.129 0.000 1.425 65 I CB -0.118 37.831 38.000 -0.084 0.000 1.079 65 I HN -0.067 nan 8.210 nan 0.000 0.425 66 R N 1.470 121.935 120.500 -0.059 0.000 2.075 66 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 66 R C 2.300 178.596 176.300 -0.007 0.000 1.126 66 R CA 1.320 57.400 56.100 -0.033 0.000 0.963 66 R CB -0.173 30.103 30.300 -0.039 0.000 0.858 66 R HN 0.283 nan 8.270 nan 0.000 0.435 67 L N 1.051 122.269 121.223 -0.008 0.000 2.046 67 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 67 L C 2.735 179.676 176.870 0.119 0.000 1.077 67 L CA 1.710 56.582 54.840 0.053 0.000 0.747 67 L CB -0.420 41.638 42.059 -0.002 0.000 0.896 67 L HN 0.420 nan 8.230 nan 0.000 0.432 68 M N -1.279 118.335 119.600 0.023 0.000 2.557 68 M HA -0.085 4.395 4.480 -0.000 0.000 0.259 68 M C 1.947 178.236 176.300 -0.018 0.000 1.086 68 M CA 1.394 56.693 55.300 -0.001 0.000 1.096 68 M CB -0.232 32.317 32.600 -0.085 0.000 1.424 68 M HN -0.078 nan 8.290 nan 0.000 0.488 69 K N 1.483 121.877 120.400 -0.011 0.000 2.116 69 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 69 K C 1.452 178.049 176.600 -0.005 0.000 1.052 69 K CA 1.617 57.898 56.287 -0.010 0.000 0.952 69 K CB -0.110 32.386 32.500 -0.007 0.000 0.729 69 K HN 0.577 nan 8.250 nan 0.000 0.446 70 E N -0.053 120.164 120.200 0.028 0.000 2.208 70 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 70 E C 1.507 178.089 176.600 -0.029 0.000 0.988 70 E CA 0.589 57.018 56.400 0.048 0.000 0.828 70 E CB -0.083 29.702 29.700 0.142 0.000 0.763 70 E HN 0.115 nan 8.360 nan 0.000 0.478 71 L N 0.175 121.332 121.223 -0.110 0.000 2.362 71 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 71 L C 1.351 178.050 176.870 -0.285 0.000 1.134 71 L CA 1.735 56.355 54.840 -0.367 0.000 0.807 71 L CB -0.443 41.391 42.059 -0.375 0.000 0.927 71 L HN 0.253 nan 8.230 nan 0.000 0.447 72 G N -0.435 108.268 108.800 -0.162 0.000 2.160 72 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 72 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 72 G C 0.325 175.149 174.900 -0.128 0.000 1.008 72 G CA 0.416 45.431 45.100 -0.142 0.000 0.724 72 G HN 0.313 nan 8.290 nan 0.000 0.514 73 I N -0.183 120.333 120.570 -0.089 0.000 2.779 73 I HA 0.392 4.561 4.170 -0.000 0.000 0.285 73 I C 1.742 177.899 176.117 0.067 0.000 1.134 73 I CA -0.327 60.971 61.300 -0.003 0.000 1.398 73 I CB 0.732 38.759 38.000 0.045 0.000 1.404 73 I HN 0.203 nan 8.210 nan 0.000 0.587 74 R N 1.772 122.349 120.500 0.129 0.000 2.175 74 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 74 R C -0.008 176.372 176.300 0.133 0.000 1.018 74 R CA 0.847 57.022 56.100 0.125 0.000 1.029 74 R CB -0.027 30.355 30.300 0.137 0.000 0.959 74 R HN 0.798 nan 8.270 nan 0.000 0.480 75 T N -2.974 111.673 114.554 0.154 0.000 2.883 75 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 75 T C -1.548 173.310 174.700 0.263 0.000 1.117 75 T CA -0.753 61.459 62.100 0.188 0.000 1.006 75 T CB 2.071 71.032 68.868 0.154 0.000 1.191 75 T HN 0.057 nan 8.240 nan 0.000 0.508 76 Y N 0.899 121.288 120.300 0.149 0.000 2.329 76 Y HA 0.619 5.169 4.550 -0.000 0.000 0.328 76 Y C -0.405 175.652 175.900 0.262 0.000 0.992 76 Y CA -1.471 56.727 58.100 0.163 0.000 1.151 76 Y CB 1.561 40.105 38.460 0.140 0.000 1.150 76 Y HN 0.959 nan 8.280 nan 0.000 0.450 77 R N 6.848 127.235 120.500 -0.189 0.000 2.254 77 R HA 0.567 4.907 4.340 -0.000 0.000 0.318 77 R C -1.599 174.434 176.300 -0.445 0.000 1.031 77 R CA -0.331 55.625 56.100 -0.240 0.000 0.905 77 R CB 0.420 30.593 30.300 -0.212 0.000 1.050 77 R HN 0.598 nan 8.270 nan 0.000 0.456 78 F N 0.646 120.310 119.950 -0.476 0.000 2.643 78 F HA 0.597 5.124 4.527 -0.000 0.000 0.314 78 F C -0.915 174.816 175.800 -0.115 0.000 1.096 78 F CA -1.171 56.611 58.000 -0.364 0.000 0.953 78 F CB 1.321 40.067 39.000 -0.423 0.000 1.345 78 F HN 0.410 nan 8.300 nan 0.000 0.468 79 S N 0.845 116.556 115.700 0.018 0.000 2.638 79 S HA 0.839 5.309 4.470 -0.000 0.000 0.298 79 S C -1.195 173.458 174.600 0.088 0.000 1.111 79 S CA -0.655 57.536 58.200 -0.014 0.000 1.027 79 S CB 1.682 64.956 63.200 0.123 0.000 1.064 79 S HN 0.756 nan 8.310 nan 0.000 0.525 80 V N 2.328 122.238 119.914 -0.006 0.000 2.439 80 V HA 0.469 4.589 4.120 -0.000 0.000 0.282 80 V C 0.566 176.805 176.094 0.241 0.000 1.039 80 V CA -0.671 61.564 62.300 -0.109 0.000 0.913 80 V CB 1.442 33.144 31.823 -0.202 0.000 0.983 80 V HN 0.998 nan 8.190 nan 0.000 0.460 81 S N 5.229 121.154 115.700 0.376 0.000 2.416 81 S HA 0.043 4.513 4.470 -0.000 0.000 0.302 81 S C 0.741 175.564 174.600 0.373 0.000 1.120 81 S CA -0.474 57.979 58.200 0.421 0.000 1.067 81 S CB -0.225 63.255 63.200 0.466 0.000 1.057 81 S HN 0.795 nan 8.310 nan 0.000 0.518 82 W N 7.581 128.862 121.300 -0.033 0.000 2.301 82 W HA -0.074 4.586 4.660 -0.000 0.000 0.325 82 W C -1.326 175.102 176.519 -0.151 0.000 1.250 82 W CA 1.406 58.456 57.345 -0.492 0.000 1.261 82 W CB -1.765 27.352 29.460 -0.571 0.000 1.157 82 W HN 0.585 nan 8.180 nan 0.000 0.473 83 P HA -0.131 nan 4.420 nan 0.000 0.236 83 P C 1.296 178.673 177.300 0.129 0.000 1.172 83 P CA 1.441 64.582 63.100 0.067 0.000 0.759 83 P CB -0.327 31.384 31.700 0.019 0.000 0.843 84 R N -0.938 119.687 120.500 0.209 0.000 2.206 84 R HA 0.128 4.468 4.340 -0.000 0.000 0.198 84 R C 1.996 178.414 176.300 0.196 0.000 0.986 84 R CA 0.413 56.641 56.100 0.214 0.000 1.029 84 R CB 0.019 30.528 30.300 0.348 0.000 0.966 84 R HN 0.164 nan 8.270 nan 0.000 0.487 85 I N -0.563 120.132 120.570 0.209 0.000 2.429 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.247 85 I C 0.320 176.255 176.117 -0.304 0.000 1.099 85 I CA 1.136 62.456 61.300 0.033 0.000 1.422 85 I CB -0.179 37.950 38.000 0.215 0.000 1.112 85 I HN -0.096 nan 8.210 nan 0.000 0.430 86 F N 1.445 121.541 119.950 0.244 0.000 2.686 86 F HA 0.385 4.912 4.527 -0.000 0.000 0.365 86 F C -1.742 174.092 175.800 0.056 0.000 1.196 86 F CA -2.096 56.010 58.000 0.176 0.000 1.198 86 F CB 0.633 39.793 39.000 0.267 0.000 1.454 86 F HN -0.169 nan 8.300 nan 0.000 0.539 87 P HA -0.244 nan 4.420 nan 0.000 0.217 87 P C 1.492 178.800 177.300 0.013 0.000 1.151 87 P CA 1.562 64.698 63.100 0.058 0.000 0.849 87 P CB 0.330 32.059 31.700 0.049 0.000 0.787 88 N N -2.140 116.590 118.700 0.050 0.000 2.395 88 N HA 0.007 4.747 4.740 -0.000 0.000 0.175 88 N C 1.379 176.841 175.510 -0.080 0.000 1.029 88 N CA 1.549 54.596 53.050 -0.006 0.000 0.897 88 N CB -0.192 38.315 38.487 0.033 0.000 0.991 88 N HN 0.123 nan 8.380 nan 0.000 0.441 89 G N -0.600 108.186 108.800 -0.024 0.000 2.308 89 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.221 89 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.221 89 G C 0.834 175.732 174.900 -0.003 0.000 1.032 89 G CA 0.482 45.489 45.100 -0.155 0.000 0.623 89 G HN 0.430 nan 8.290 nan 0.000 0.506 90 D N 0.440 120.824 120.400 -0.026 0.000 2.482 90 D HA 0.295 4.935 4.640 -0.000 0.000 0.251 90 D C 2.051 178.333 176.300 -0.029 0.000 1.073 90 D CA 1.315 55.272 54.000 -0.072 0.000 0.892 90 D CB -0.231 40.535 40.800 -0.055 0.000 1.202 90 D HN 0.563 nan 8.370 nan 0.000 0.496 91 G N 1.116 109.969 108.800 0.089 0.000 2.313 91 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.283 91 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.283 91 G C 0.397 175.468 174.900 0.286 0.000 1.476 91 G CA -0.106 45.083 45.100 0.148 0.000 1.054 91 G HN 0.155 nan 8.290 nan 0.000 0.550 92 E N -0.512 119.846 120.200 0.265 0.000 2.318 92 E HA 0.303 4.653 4.350 -0.000 0.000 0.265 92 E C -0.217 176.553 176.600 0.282 0.000 1.069 92 E CA -0.717 55.855 56.400 0.286 0.000 0.893 92 E CB 1.286 31.077 29.700 0.152 0.000 1.076 92 E HN 0.125 nan 8.360 nan 0.000 0.414 93 V N 2.065 122.076 119.914 0.161 0.000 2.740 93 V HA -0.013 4.107 4.120 -0.000 0.000 0.303 93 V C 0.624 176.654 176.094 -0.107 0.000 1.054 93 V CA -0.476 61.683 62.300 -0.235 0.000 1.106 93 V CB 0.162 31.893 31.823 -0.153 0.000 0.957 93 V HN 0.661 nan 8.190 nan 0.000 0.486 94 N N 3.038 121.649 118.700 -0.149 0.000 2.500 94 N HA 0.131 4.871 4.740 -0.000 0.000 0.236 94 N C 0.726 176.249 175.510 0.021 0.000 1.022 94 N CA -0.308 52.730 53.050 -0.021 0.000 0.935 94 N CB 1.442 39.934 38.487 0.009 0.000 1.147 94 N HN 0.698 nan 8.380 nan 0.000 0.512 95 Q N 2.439 122.264 119.800 0.042 0.000 2.226 95 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 95 Q C 1.102 177.173 176.000 0.117 0.000 0.975 95 Q CA 1.642 57.491 55.803 0.076 0.000 0.866 95 Q CB 0.126 28.899 28.738 0.059 0.000 0.915 95 Q HN 0.695 nan 8.270 nan 0.000 0.440 96 E N -1.375 118.890 120.200 0.109 0.000 2.077 96 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 96 E C 1.708 178.425 176.600 0.195 0.000 0.989 96 E CA 1.317 57.800 56.400 0.137 0.000 0.800 96 E CB -0.603 29.167 29.700 0.116 0.000 0.746 96 E HN 0.531 nan 8.360 nan 0.000 0.452 97 G N 0.453 109.373 108.800 0.200 0.000 2.421 97 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 97 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 97 G C 1.512 176.644 174.900 0.387 0.000 1.171 97 G CA 0.773 46.047 45.100 0.291 0.000 0.775 97 G HN 0.194 nan 8.290 nan 0.000 0.543 98 L N 0.506 121.937 121.223 0.346 0.000 2.042 98 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 98 L C 2.575 179.715 176.870 0.451 0.000 1.076 98 L CA 1.229 56.328 54.840 0.430 0.000 0.749 98 L CB -0.393 41.860 42.059 0.323 0.000 0.893 98 L HN 0.122 nan 8.230 nan 0.000 0.432 99 D N -0.865 119.739 120.400 0.339 0.000 2.123 99 D HA -0.251 4.388 4.640 -0.000 0.000 0.196 99 D C 1.866 178.269 176.300 0.171 0.000 0.992 99 D CA 1.294 55.462 54.000 0.279 0.000 0.833 99 D CB -0.282 40.619 40.800 0.169 0.000 0.954 99 D HN 0.315 nan 8.370 nan 0.000 0.455 100 Y N 0.954 121.223 120.300 -0.052 0.000 2.097 100 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 100 Y C 2.003 177.653 175.900 -0.416 0.000 1.152 100 Y CA 1.507 59.388 58.100 -0.365 0.000 1.136 100 Y CB -0.906 37.242 38.460 -0.521 0.000 0.975 100 Y HN -0.024 nan 8.280 nan 0.000 0.498 101 Y N -0.622 119.503 120.300 -0.291 0.000 2.403 101 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 101 Y C 2.508 178.299 175.900 -0.181 0.000 1.143 101 Y CA 1.784 59.632 58.100 -0.420 0.000 1.257 101 Y CB -0.916 37.397 38.460 -0.245 0.000 0.984 101 Y HN 0.351 nan 8.280 nan 0.000 0.550 102 H N -1.001 118.218 119.070 0.248 0.000 2.395 102 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 102 H C 2.212 177.543 175.328 0.004 0.000 1.070 102 H CA 1.167 57.360 56.048 0.242 0.000 1.356 102 H CB 0.131 29.962 29.762 0.115 0.000 1.401 102 H HN 0.141 nan 8.280 nan 0.000 0.524 103 R N -0.067 120.405 120.500 -0.046 0.000 2.073 103 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 103 R C 2.229 178.365 176.300 -0.273 0.000 1.134 103 R CA 1.389 57.399 56.100 -0.151 0.000 0.952 103 R CB -0.352 29.793 30.300 -0.257 0.000 0.850 103 R HN 0.149 nan 8.270 nan 0.000 0.433 104 V N 0.560 120.122 119.914 -0.587 0.000 2.237 104 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 104 V C 2.411 178.344 176.094 -0.268 0.000 1.046 104 V CA 1.723 63.699 62.300 -0.540 0.000 1.007 104 V CB -0.459 30.870 31.823 -0.823 0.000 0.638 104 V HN 0.110 nan 8.190 nan 0.000 0.445 105 V N 0.388 120.171 119.914 -0.217 0.000 2.332 105 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 105 V C 2.312 178.422 176.094 0.027 0.000 1.055 105 V CA 2.298 64.558 62.300 -0.067 0.000 1.038 105 V CB -0.784 31.071 31.823 0.054 0.000 0.651 105 V HN 0.570 nan 8.190 nan 0.000 0.450 106 D N -0.330 120.107 120.400 0.062 0.000 2.117 106 D HA -0.137 4.502 4.640 -0.000 0.000 0.197 106 D C 1.967 178.294 176.300 0.046 0.000 0.987 106 D CA 0.981 55.025 54.000 0.073 0.000 0.829 106 D CB -0.302 40.549 40.800 0.084 0.000 0.961 106 D HN 0.261 nan 8.370 nan 0.000 0.460 107 L N 0.715 121.957 121.223 0.032 0.000 2.017 107 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 107 L C 2.309 179.192 176.870 0.021 0.000 1.073 107 L CA 1.263 56.127 54.840 0.040 0.000 0.745 107 L CB -0.800 41.306 42.059 0.080 0.000 0.894 107 L HN 0.049 nan 8.230 nan 0.000 0.432 108 L N -0.747 120.478 121.223 0.004 0.000 1.989 108 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 108 L C 2.355 179.248 176.870 0.039 0.000 1.071 108 L CA 1.450 56.300 54.840 0.017 0.000 0.749 108 L CB -0.817 41.263 42.059 0.034 0.000 0.890 108 L HN 0.347 nan 8.230 nan 0.000 0.431 109 N N -0.014 118.713 118.700 0.046 0.000 2.104 109 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 109 N C 1.458 176.993 175.510 0.042 0.000 1.024 109 N CA 1.465 54.546 53.050 0.051 0.000 0.853 109 N CB -0.440 38.081 38.487 0.057 0.000 1.008 109 N HN 0.316 nan 8.380 nan 0.000 0.424 110 D N 0.614 121.036 120.400 0.037 0.000 2.178 110 D HA -0.059 4.580 4.640 -0.000 0.000 0.201 110 D C 0.860 177.176 176.300 0.027 0.000 0.980 110 D CA 0.760 54.779 54.000 0.031 0.000 0.842 110 D CB -0.276 40.541 40.800 0.029 0.000 0.948 110 D HN 0.287 nan 8.370 nan 0.000 0.472 111 N N -0.201 118.515 118.700 0.026 0.000 2.314 111 N HA 0.083 4.823 4.740 -0.000 0.000 0.200 111 N C 0.937 176.465 175.510 0.029 0.000 1.135 111 N CA 0.491 53.553 53.050 0.021 0.000 0.835 111 N CB 1.114 39.607 38.487 0.010 0.000 0.989 111 N HN 0.133 nan 8.380 nan 0.000 0.478 112 G N 1.458 110.281 108.800 0.039 0.000 2.179 112 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 112 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 112 G C 0.026 174.963 174.900 0.062 0.000 1.010 112 G CA 0.050 45.179 45.100 0.048 0.000 0.736 112 G HN 0.355 nan 8.290 nan 0.000 0.513 113 I N 0.729 121.339 120.570 0.068 0.000 2.321 113 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 113 I C 0.363 176.553 176.117 0.122 0.000 0.998 113 I CA -0.668 60.689 61.300 0.095 0.000 1.227 113 I CB 1.256 39.307 38.000 0.085 0.000 1.368 113 I HN 0.098 nan 8.210 nan 0.000 0.466 114 E N 7.945 128.232 120.200 0.145 0.000 2.257 114 E HA 0.205 4.555 4.350 -0.000 0.000 0.278 114 E C -2.339 174.385 176.600 0.208 0.000 1.049 114 E CA -1.733 54.766 56.400 0.165 0.000 0.876 114 E CB 0.319 30.137 29.700 0.197 0.000 1.035 114 E HN 0.266 nan 8.360 nan 0.000 0.419 115 P HA 0.004 nan 4.420 nan 0.000 0.271 115 P C -1.090 176.289 177.300 0.132 0.000 1.216 115 P CA 0.077 63.330 63.100 0.256 0.000 0.771 115 P CB 0.319 32.144 31.700 0.209 0.000 0.864 116 F N 3.584 123.498 119.950 -0.060 0.000 2.532 116 F HA 0.319 4.846 4.527 -0.000 0.000 0.365 116 F C -0.465 175.021 175.800 -0.523 0.000 1.112 116 F CA -0.841 57.015 58.000 -0.240 0.000 1.082 116 F CB 0.465 39.331 39.000 -0.223 0.000 1.319 116 F HN 0.254 nan 8.300 nan 0.000 0.457 117 C N 4.401 123.345 119.300 -0.593 0.000 2.394 117 C HA 0.562 5.022 4.460 -0.000 0.000 0.362 117 C C 0.314 175.059 174.990 -0.407 0.000 1.268 117 C CA 0.060 58.560 59.018 -0.864 0.000 1.828 117 C CB -0.747 26.420 27.740 -0.956 0.000 2.442 117 C HN 0.834 nan 8.230 nan 0.000 0.549 118 T N 8.328 122.635 114.554 -0.411 0.000 2.781 118 T HA 0.237 4.587 4.350 -0.000 0.000 0.305 118 T C 1.311 175.969 174.700 -0.069 0.000 1.001 118 T CA -0.287 61.746 62.100 -0.112 0.000 0.950 118 T CB 0.904 69.762 68.868 -0.016 0.000 0.955 118 T HN 0.631 nan 8.240 nan 0.000 0.471 119 L N 2.013 123.242 121.223 0.010 0.000 2.017 119 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 119 L C 0.517 177.587 176.870 0.333 0.000 1.073 119 L CA 1.264 56.119 54.840 0.026 0.000 0.745 119 L CB -0.107 41.888 42.059 -0.107 0.000 0.894 119 L HN 0.586 nan 8.230 nan 0.000 0.432 120 Y N -0.488 119.909 120.300 0.161 0.000 2.345 120 Y HA 0.295 4.845 4.550 -0.000 0.000 0.331 120 Y C -0.180 175.894 175.900 0.289 0.000 0.959 120 Y CA -0.809 57.468 58.100 0.296 0.000 1.204 120 Y CB 0.472 38.990 38.460 0.096 0.000 1.135 120 Y HN -0.007 nan 8.280 nan 0.000 0.477 121 H N 7.127 126.104 119.070 -0.155 0.000 2.471 121 H HA 0.144 4.700 4.556 -0.000 0.000 0.234 121 H C -0.726 174.428 175.328 -0.290 0.000 1.388 121 H CA -0.382 55.523 56.048 -0.239 0.000 1.198 121 H CB -0.188 29.459 29.762 -0.193 0.000 1.714 121 H HN 0.995 nan 8.280 nan 0.000 0.536 122 W N -0.194 120.827 121.300 -0.464 0.000 1.446 122 W HA -0.233 4.427 4.660 -0.000 0.000 0.238 122 W C 0.065 176.619 176.519 0.058 0.000 0.976 122 W CA 0.803 58.053 57.345 -0.159 0.000 0.404 122 W CB -2.238 27.206 29.460 -0.027 0.000 1.980 122 W HN 0.512 nan 8.180 nan 0.000 1.274 123 D N 1.318 121.826 120.400 0.180 0.000 2.713 123 D HA 0.398 5.038 4.640 -0.000 0.000 0.229 123 D C 0.255 176.714 176.300 0.265 0.000 1.136 123 D CA -0.233 53.930 54.000 0.271 0.000 1.010 123 D CB -0.476 40.481 40.800 0.262 0.000 1.084 123 D HN 0.076 nan 8.370 nan 0.000 0.495 124 L N 1.052 122.477 121.223 0.337 0.000 2.455 124 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 124 L C -2.401 174.374 176.870 -0.159 0.000 1.174 124 L CA -1.558 53.382 54.840 0.167 0.000 0.869 124 L CB 0.390 42.584 42.059 0.226 0.000 1.130 124 L HN 0.004 nan 8.230 nan 0.000 0.474 125 P HA -0.003 nan 4.420 nan 0.000 0.264 125 P C -0.198 176.942 177.300 -0.268 0.000 1.193 125 P CA 0.064 62.935 63.100 -0.382 0.000 0.763 125 P CB 0.696 32.040 31.700 -0.593 0.000 0.810 126 Q N 5.007 124.716 119.800 -0.152 0.000 2.152 126 Q HA -0.241 4.098 4.340 -0.000 0.000 0.206 126 Q C 1.935 177.859 176.000 -0.127 0.000 0.985 126 Q CA 2.500 58.236 55.803 -0.111 0.000 0.863 126 Q CB -1.160 27.546 28.738 -0.054 0.000 0.904 126 Q HN 0.511 nan 8.270 nan 0.000 0.422 127 A N 0.105 122.844 122.820 -0.136 0.000 1.917 127 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 127 A C 2.115 179.607 177.584 -0.153 0.000 1.182 127 A CA 1.744 53.707 52.037 -0.123 0.000 0.633 127 A CB -0.869 18.063 19.000 -0.114 0.000 0.819 127 A HN 0.473 nan 8.150 nan 0.000 0.448 128 L N -1.368 119.718 121.223 -0.228 0.000 2.141 128 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 128 L C 2.797 179.537 176.870 -0.217 0.000 1.094 128 L CA 1.523 56.209 54.840 -0.256 0.000 0.763 128 L CB -0.458 41.358 42.059 -0.405 0.000 0.908 128 L HN 0.465 nan 8.230 nan 0.000 0.437 129 Q N 0.393 120.074 119.800 -0.198 0.000 2.167 129 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 129 Q C 1.680 177.615 176.000 -0.109 0.000 0.970 129 Q CA 1.556 57.271 55.803 -0.147 0.000 0.855 129 Q CB -0.083 28.582 28.738 -0.122 0.000 0.911 129 Q HN 0.374 nan 8.270 nan 0.000 0.438 130 D N -0.284 120.056 120.400 -0.101 0.000 2.144 130 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 130 D C 1.063 177.320 176.300 -0.072 0.000 0.984 130 D CA 1.475 55.430 54.000 -0.075 0.000 0.834 130 D CB -0.215 40.545 40.800 -0.066 0.000 0.955 130 D HN 0.407 nan 8.370 nan 0.000 0.465 131 A N -0.652 122.115 122.820 -0.088 0.000 2.259 131 A HA 0.431 4.751 4.320 -0.000 0.000 0.208 131 A C 1.688 179.227 177.584 -0.076 0.000 1.201 131 A CA 1.134 53.124 52.037 -0.078 0.000 0.824 131 A CB -0.002 18.945 19.000 -0.088 0.000 0.838 131 A HN 0.288 nan 8.150 nan 0.000 0.485 132 G N -2.902 105.850 108.800 -0.080 0.000 2.255 132 G HA2 0.237 4.197 3.960 -0.000 0.000 0.196 132 G HA3 0.237 4.197 3.960 -0.000 0.000 0.196 132 G C 1.469 176.326 174.900 -0.072 0.000 0.998 132 G CA 0.534 45.597 45.100 -0.062 0.000 0.656 132 G HN 2.111 nan 8.290 nan 0.000 0.490 133 G N -0.325 108.394 108.800 -0.135 0.000 2.566 133 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 133 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 133 G C 0.835 175.620 174.900 -0.191 0.000 1.225 133 G CA 0.920 45.895 45.100 -0.209 0.000 0.966 133 G HN 1.035 nan 8.290 nan 0.000 0.560 134 W N 1.519 122.824 121.300 0.008 0.000 2.721 134 W HA 0.254 4.914 4.660 -0.000 0.000 0.245 134 W C 2.579 179.178 176.519 0.134 0.000 1.276 134 W CA 0.637 58.006 57.345 0.040 0.000 1.342 134 W CB -0.163 29.271 29.460 -0.042 0.000 1.135 134 W HN 0.716 nan 8.180 nan 0.000 0.654 135 G N -0.406 108.534 108.800 0.233 0.000 2.572 135 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 135 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 135 G C 0.439 175.489 174.900 0.249 0.000 1.133 135 G CA 0.049 45.277 45.100 0.214 0.000 0.791 135 G HN -0.002 nan 8.290 nan 0.000 0.538 136 N N 0.168 118.936 118.700 0.113 0.000 2.424 136 N HA 0.212 4.952 4.740 -0.000 0.000 0.271 136 N C 1.174 176.604 175.510 -0.133 0.000 0.985 136 N CA -0.590 52.450 53.050 -0.017 0.000 0.921 136 N CB 1.120 39.576 38.487 -0.052 0.000 1.149 136 N HN 0.020 nan 8.380 nan 0.000 0.492 137 R N 1.935 122.264 120.500 -0.284 0.000 2.303 137 R HA -0.041 4.299 4.340 -0.000 0.000 0.225 137 R C 1.573 177.793 176.300 -0.133 0.000 1.114 137 R CA 0.704 56.606 56.100 -0.331 0.000 1.007 137 R CB 0.156 30.271 30.300 -0.307 0.000 0.861 137 R HN 0.518 nan 8.270 nan 0.000 0.471 138 R N 0.204 120.643 120.500 -0.102 0.000 2.148 138 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 138 R C 1.461 177.725 176.300 -0.060 0.000 1.103 138 R CA 1.404 57.464 56.100 -0.067 0.000 0.983 138 R CB -0.012 30.248 30.300 -0.067 0.000 0.874 138 R HN 0.157 nan 8.270 nan 0.000 0.451 139 T N 1.157 115.644 114.554 -0.112 0.000 2.833 139 T HA -0.082 4.267 4.350 -0.000 0.000 0.269 139 T C 1.778 176.468 174.700 -0.017 0.000 1.054 139 T CA 1.021 63.009 62.100 -0.186 0.000 1.135 139 T CB -0.074 68.500 68.868 -0.491 0.000 0.869 139 T HN 0.211 nan 8.240 nan 0.000 0.466 140 I N 1.114 121.739 120.570 0.093 0.000 2.208 140 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 140 I C 2.760 179.021 176.117 0.239 0.000 1.097 140 I CA 1.474 62.938 61.300 0.272 0.000 1.363 140 I CB -0.428 37.673 38.000 0.168 0.000 1.051 140 I HN 0.325 nan 8.210 nan 0.000 0.413 141 Q N 0.507 120.377 119.800 0.117 0.000 2.083 141 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 141 Q C 2.520 178.567 176.000 0.079 0.000 0.969 141 Q CA 1.467 57.316 55.803 0.077 0.000 0.838 141 Q CB -0.245 28.506 28.738 0.023 0.000 0.900 141 Q HN 0.567 nan 8.270 nan 0.000 0.436 142 A N 0.751 123.637 122.820 0.110 0.000 1.908 142 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 142 A C 1.873 179.609 177.584 0.254 0.000 1.181 142 A CA 1.264 53.402 52.037 0.168 0.000 0.627 142 A CB -0.806 18.328 19.000 0.222 0.000 0.818 142 A HN 0.438 nan 8.150 nan 0.000 0.445 143 F N 0.699 120.765 119.950 0.193 0.000 2.102 143 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 143 F C 2.251 178.019 175.800 -0.054 0.000 1.105 143 F CA 1.945 59.934 58.000 -0.018 0.000 1.239 143 F CB -0.247 38.912 39.000 0.265 0.000 0.991 143 F HN 0.027 nan 8.300 nan 0.000 0.474 144 V N 0.612 120.558 119.914 0.053 0.000 2.392 144 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 144 V C 2.404 178.370 176.094 -0.214 0.000 1.059 144 V CA 2.244 64.501 62.300 -0.071 0.000 1.051 144 V CB -0.956 30.897 31.823 0.051 0.000 0.658 144 V HN 0.492 nan 8.190 nan 0.000 0.455 145 Q N -0.613 119.085 119.800 -0.169 0.000 2.050 145 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 145 Q C 2.241 178.129 176.000 -0.186 0.000 0.980 145 Q CA 2.111 57.800 55.803 -0.190 0.000 0.840 145 Q CB -0.246 28.331 28.738 -0.269 0.000 0.898 145 Q HN 0.581 nan 8.270 nan 0.000 0.424 146 F N 1.086 120.763 119.950 -0.455 0.000 2.069 146 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 146 F C 2.059 177.508 175.800 -0.585 0.000 1.113 146 F CA 1.643 59.380 58.000 -0.437 0.000 1.214 146 F CB -1.024 37.349 39.000 -1.045 0.000 0.978 146 F HN 0.155 nan 8.300 nan 0.000 0.474 147 A N 0.205 122.348 122.820 -1.129 0.000 1.883 147 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 147 A C 2.166 178.937 177.584 -1.356 0.000 1.186 147 A CA 1.979 53.157 52.037 -1.431 0.000 0.624 147 A CB -1.068 17.228 19.000 -1.175 0.000 0.822 147 A HN 0.584 nan 8.150 nan 0.000 0.444 148 E N -0.897 118.885 120.200 -0.696 0.000 2.058 148 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 148 E C 2.140 178.624 176.600 -0.192 0.000 0.997 148 E CA 1.685 57.891 56.400 -0.324 0.000 0.801 148 E CB -0.441 29.184 29.700 -0.126 0.000 0.746 148 E HN 0.622 nan 8.360 nan 0.000 0.450 149 T N 1.273 115.759 114.554 -0.113 0.000 2.665 149 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 149 T C 1.819 176.544 174.700 0.042 0.000 1.035 149 T CA 1.373 63.507 62.100 0.057 0.000 1.151 149 T CB -0.083 68.948 68.868 0.272 0.000 0.862 149 T HN 0.089 nan 8.240 nan 0.000 0.438 150 M N 0.278 119.814 119.600 -0.107 0.000 2.132 150 M HA 0.053 4.533 4.480 -0.000 0.000 0.263 150 M C 2.080 178.571 176.300 0.317 0.000 1.065 150 M CA 1.313 56.679 55.300 0.109 0.000 1.122 150 M CB -1.400 31.089 32.600 -0.186 0.000 1.365 150 M HN 0.197 nan 8.290 nan 0.000 0.411 151 F N 0.970 120.869 119.950 -0.086 0.000 2.126 151 F HA -0.158 4.368 4.527 -0.000 0.000 0.299 151 F C 2.584 178.388 175.800 0.007 0.000 1.096 151 F CA 1.240 59.107 58.000 -0.222 0.000 1.255 151 F CB -1.213 37.575 39.000 -0.353 0.000 0.997 151 F HN 0.224 nan 8.300 nan 0.000 0.479 152 R N -0.273 120.338 120.500 0.186 0.000 2.075 152 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 152 R C 2.064 178.443 176.300 0.132 0.000 1.114 152 R CA 0.931 57.095 56.100 0.107 0.000 0.972 152 R CB -0.361 29.965 30.300 0.044 0.000 0.869 152 R HN 0.140 nan 8.270 nan 0.000 0.437 153 E N 0.339 120.616 120.200 0.128 0.000 2.077 153 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 153 E C 0.969 177.460 176.600 -0.182 0.000 0.989 153 E CA 1.261 57.643 56.400 -0.029 0.000 0.800 153 E CB 0.056 29.701 29.700 -0.091 0.000 0.746 153 E HN 0.270 nan 8.360 nan 0.000 0.452 154 F N -0.172 119.966 119.950 0.314 0.000 2.684 154 F HA 0.141 4.668 4.527 -0.000 0.000 0.298 154 F C 1.607 177.633 175.800 0.377 0.000 1.120 154 F CA -0.347 57.844 58.000 0.320 0.000 1.332 154 F CB -0.297 38.856 39.000 0.256 0.000 0.986 154 F HN 0.114 nan 8.300 nan 0.000 0.524 155 H N 0.837 120.101 119.070 0.322 0.000 2.699 155 H HA -0.251 4.305 4.556 -0.000 0.000 0.288 155 H C 2.085 177.542 175.328 0.215 0.000 1.055 155 H CA 1.855 58.041 56.048 0.231 0.000 1.125 155 H CB -0.426 29.386 29.762 0.085 0.000 1.520 155 H HN 0.358 nan 8.280 nan 0.000 0.747 156 G N -0.535 108.115 108.800 -0.249 0.000 3.155 156 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.213 156 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.213 156 G C 1.275 176.149 174.900 -0.043 0.000 1.196 156 G CA -0.034 44.904 45.100 -0.269 0.000 0.846 156 G HN 0.461 nan 8.290 nan 0.000 0.516 157 K N -0.660 119.787 120.400 0.079 0.000 2.308 157 K HA 0.294 4.613 4.320 -0.000 0.000 0.197 157 K C 0.357 176.987 176.600 0.049 0.000 1.049 157 K CA 0.305 56.660 56.287 0.113 0.000 0.991 157 K CB 0.686 33.336 32.500 0.250 0.000 0.836 157 K HN 0.255 nan 8.250 nan 0.000 0.500 158 I N 1.395 121.969 120.570 0.006 0.000 2.474 158 I HA 0.130 4.300 4.170 -0.000 0.000 0.294 158 I C 0.360 176.339 176.117 -0.230 0.000 1.005 158 I CA -0.502 60.643 61.300 -0.258 0.000 1.113 158 I CB 2.002 39.545 38.000 -0.762 0.000 1.289 158 I HN -0.029 nan 8.210 nan 0.000 0.436 159 Q N 3.849 123.430 119.800 -0.366 0.000 2.164 159 Q HA 0.279 4.619 4.340 -0.000 0.000 0.226 159 Q C -0.493 175.018 176.000 -0.815 0.000 0.813 159 Q CA 0.258 55.804 55.803 -0.428 0.000 0.978 159 Q CB 1.062 29.518 28.738 -0.470 0.000 1.149 159 Q HN 0.570 nan 8.270 nan 0.000 0.489 160 H N -1.043 117.653 119.070 -0.623 0.000 2.782 160 H HA 0.339 4.895 4.556 -0.000 0.000 0.347 160 H C -1.171 173.596 175.328 -0.934 0.000 1.038 160 H CA -0.471 55.040 56.048 -0.895 0.000 1.255 160 H CB 0.880 29.587 29.762 -1.757 0.000 1.623 160 H HN -0.044 nan 8.280 nan 0.000 0.525 161 W N 2.668 123.688 121.300 -0.467 0.000 2.936 161 W HA 0.616 5.276 4.660 -0.000 0.000 0.338 161 W C -0.917 175.479 176.519 -0.205 0.000 1.121 161 W CA -0.617 56.550 57.345 -0.296 0.000 1.209 161 W CB 1.687 30.987 29.460 -0.267 0.000 1.420 161 W HN 0.249 nan 8.180 nan 0.000 0.516 162 L N 1.907 123.225 121.223 0.158 0.000 2.408 162 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 162 L C 1.175 178.131 176.870 0.143 0.000 0.986 162 L CA -0.659 54.270 54.840 0.147 0.000 0.820 162 L CB 2.442 44.596 42.059 0.158 0.000 1.303 162 L HN 0.720 nan 8.230 nan 0.000 0.411 163 T N -0.706 113.946 114.554 0.163 0.000 2.706 163 T HA 0.128 4.478 4.350 -0.000 0.000 0.255 163 T C 0.376 174.949 174.700 -0.212 0.000 1.048 163 T CA 0.886 63.039 62.100 0.089 0.000 1.153 163 T CB -0.077 68.987 68.868 0.328 0.000 0.865 163 T HN 0.135 nan 8.240 nan 0.000 0.414 164 F N 1.508 121.518 119.950 0.101 0.000 2.546 164 F HA 0.528 5.054 4.527 -0.000 0.000 0.320 164 F C 0.150 175.977 175.800 0.044 0.000 1.076 164 F CA -1.487 56.554 58.000 0.068 0.000 0.928 164 F CB 1.571 40.483 39.000 -0.146 0.000 1.189 164 F HN 0.163 nan 8.300 nan 0.000 0.465 165 N N 2.181 121.017 118.700 0.228 0.000 2.443 165 N HA 0.171 4.911 4.740 -0.000 0.000 0.269 165 N C -1.242 174.366 175.510 0.163 0.000 0.985 165 N CA -0.118 52.959 53.050 0.044 0.000 0.921 165 N CB 0.931 39.240 38.487 -0.297 0.000 1.195 165 N HN 0.809 nan 8.380 nan 0.000 0.492 166 E N 1.590 121.861 120.200 0.118 0.000 2.313 166 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 166 E C -2.055 174.528 176.600 -0.029 0.000 1.406 166 E CA -0.194 56.289 56.400 0.139 0.000 0.668 166 E CB -0.783 29.113 29.700 0.327 0.000 1.135 166 E HN 0.581 nan 8.360 nan 0.000 0.375 167 P HA -0.195 nan 4.420 nan 0.000 0.218 167 P C 1.172 178.106 177.300 -0.609 0.000 1.148 167 P CA 1.231 63.882 63.100 -0.749 0.000 0.822 167 P CB 0.001 30.762 31.700 -1.565 0.000 0.784 168 W N -0.280 120.754 121.300 -0.443 0.000 2.355 168 W HA -0.228 4.432 4.660 -0.000 0.000 0.309 168 W C 2.051 178.496 176.519 -0.125 0.000 1.206 168 W CA 1.436 58.766 57.345 -0.024 0.000 1.284 168 W CB -0.961 28.361 29.460 -0.230 0.000 1.145 168 W HN -0.073 nan 8.180 nan 0.000 0.502 169 C N 0.051 119.273 119.300 -0.130 0.000 2.446 169 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 169 C C 2.677 177.257 174.990 -0.684 0.000 1.275 169 C CA 1.069 59.818 59.018 -0.449 0.000 1.727 169 C CB -1.460 26.039 27.740 -0.401 0.000 2.010 169 C HN 0.340 nan 8.230 nan 0.000 0.486 170 I N 1.354 121.548 120.570 -0.627 0.000 2.208 170 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 170 I C 2.646 178.455 176.117 -0.514 0.000 1.097 170 I CA 1.841 62.807 61.300 -0.558 0.000 1.363 170 I CB -0.466 37.307 38.000 -0.378 0.000 1.051 170 I HN 0.334 nan 8.210 nan 0.000 0.413 171 A N 0.423 122.907 122.820 -0.560 0.000 1.859 171 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 171 A C 1.946 178.988 177.584 -0.903 0.000 1.238 171 A CA 0.826 52.443 52.037 -0.699 0.000 0.613 171 A CB -0.872 17.695 19.000 -0.721 0.000 0.904 171 A HN 0.243 nan 8.150 nan 0.000 0.457 172 F N -0.611 118.911 119.950 -0.714 0.000 2.187 172 F HA 0.054 4.581 4.527 -0.000 0.000 0.295 172 F C 2.017 177.304 175.800 -0.855 0.000 1.091 172 F CA 0.974 58.470 58.000 -0.840 0.000 1.308 172 F CB -0.503 37.913 39.000 -0.973 0.000 1.030 172 F HN 0.225 nan 8.300 nan 0.000 0.487 173 L N -0.500 120.170 121.223 -0.921 0.000 2.093 173 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 173 L C 2.233 178.818 176.870 -0.474 0.000 1.085 173 L CA 1.713 56.153 54.840 -0.666 0.000 0.755 173 L CB -0.851 40.800 42.059 -0.680 0.000 0.904 173 L HN -0.024 nan 8.230 nan 0.000 0.435 174 S N -0.331 115.065 115.700 -0.507 0.000 2.377 174 S HA 0.012 4.482 4.470 -0.000 0.000 0.223 174 S C 1.553 175.923 174.600 -0.384 0.000 1.030 174 S CA 1.112 59.052 58.200 -0.434 0.000 0.970 174 S CB -0.220 62.709 63.200 -0.452 0.000 0.830 174 S HN 0.553 nan 8.310 nan 0.000 0.473 175 N N -0.176 118.278 118.700 -0.410 0.000 2.294 175 N HA 0.219 4.959 4.740 -0.000 0.000 0.186 175 N C 1.310 176.607 175.510 -0.355 0.000 1.107 175 N CA 0.290 53.125 53.050 -0.358 0.000 0.884 175 N CB 0.325 38.591 38.487 -0.368 0.000 1.030 175 N HN 0.283 nan 8.380 nan 0.000 0.482 176 M N 0.253 119.613 119.600 -0.400 0.000 2.858 176 M HA 0.264 4.744 4.480 -0.000 0.000 0.255 176 M C 1.281 177.385 176.300 -0.327 0.000 1.336 176 M CA 1.168 56.216 55.300 -0.420 0.000 1.220 176 M CB -0.024 32.228 32.600 -0.581 0.000 1.252 176 M HN -0.116 nan 8.290 nan 0.000 0.538 177 L N -0.443 120.617 121.223 -0.272 0.000 2.477 177 L HA 0.347 4.687 4.340 -0.000 0.000 0.220 177 L C 1.318 178.125 176.870 -0.105 0.000 1.106 177 L CA 0.504 55.257 54.840 -0.146 0.000 0.851 177 L CB -0.626 41.386 42.059 -0.078 0.000 0.994 177 L HN 0.616 nan 8.230 nan 0.000 0.462 178 G N 0.222 108.930 108.800 -0.153 0.000 2.187 178 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 178 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 178 G C 0.778 175.681 174.900 0.006 0.000 1.000 178 G CA 0.534 45.578 45.100 -0.094 0.000 0.718 178 G HN 0.194 nan 8.290 nan 0.000 0.519 179 V N -0.761 119.144 119.914 -0.015 0.000 2.649 179 V HA 0.116 4.236 4.120 -0.000 0.000 0.248 179 V C 1.333 177.596 176.094 0.282 0.000 1.054 179 V CA 1.642 64.028 62.300 0.142 0.000 1.073 179 V CB -0.237 31.621 31.823 0.057 0.000 0.699 179 V HN 0.658 nan 8.190 nan 0.000 0.463 180 H N -1.385 117.522 119.070 -0.271 0.000 2.710 180 H HA 0.655 5.211 4.556 -0.000 0.000 0.361 180 H C 0.159 174.688 175.328 -1.332 0.000 1.175 180 H CA -0.643 55.062 56.048 -0.571 0.000 1.206 180 H CB 1.696 31.272 29.762 -0.310 0.000 1.750 180 H HN 0.338 nan 8.280 nan 0.000 0.553 181 A N 2.341 123.936 122.820 -2.043 0.000 2.531 181 A HA 0.035 4.355 4.320 -0.000 0.000 0.236 181 A C -1.593 175.500 177.584 -0.819 0.000 1.062 181 A CA -0.895 50.085 52.037 -1.762 0.000 0.760 181 A CB -0.127 17.775 19.000 -1.829 0.000 0.995 181 A HN 0.593 nan 8.150 nan 0.000 0.501 182 P HA 0.070 nan 4.420 nan 0.000 0.245 182 P C 0.810 177.883 177.300 -0.378 0.000 1.212 182 P CA 1.011 63.846 63.100 -0.441 0.000 0.774 182 P CB -0.028 31.536 31.700 -0.227 0.000 0.999 183 G N 0.039 108.540 108.800 -0.499 0.000 2.198 183 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 183 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 183 G C -0.083 174.752 174.900 -0.108 0.000 1.042 183 G CA -0.206 44.771 45.100 -0.204 0.000 0.791 183 G HN 0.293 nan 8.290 nan 0.000 0.502 184 L N -0.218 120.900 121.223 -0.174 0.000 2.454 184 L HA 0.739 5.079 4.340 -0.000 0.000 0.256 184 L C 1.165 177.935 176.870 -0.166 0.000 1.136 184 L CA 0.027 54.779 54.840 -0.147 0.000 0.804 184 L CB 1.431 43.394 42.059 -0.160 0.000 1.181 184 L HN 0.358 nan 8.230 nan 0.000 0.469 185 T N -1.904 112.560 114.554 -0.150 0.000 3.542 185 T HA 0.285 4.635 4.350 -0.000 0.000 0.276 185 T C -0.572 174.021 174.700 -0.178 0.000 1.412 185 T CA -0.689 61.311 62.100 -0.167 0.000 1.664 185 T CB -0.298 68.502 68.868 -0.114 0.000 0.863 185 T HN 0.535 nan 8.240 nan 0.000 0.661 186 N N 2.213 120.782 118.700 -0.220 0.000 2.454 186 N HA 0.264 5.004 4.740 -0.000 0.000 0.291 186 N C 0.534 175.879 175.510 -0.275 0.000 1.079 186 N CA -0.570 52.355 53.050 -0.209 0.000 0.893 186 N CB 2.265 40.654 38.487 -0.164 0.000 1.512 186 N HN 0.336 nan 8.380 nan 0.000 0.497 187 L N 2.417 123.470 121.223 -0.284 0.000 1.990 187 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 187 L C 2.198 178.869 176.870 -0.332 0.000 1.072 187 L CA 1.910 56.541 54.840 -0.347 0.000 0.755 187 L CB -0.069 41.822 42.059 -0.279 0.000 0.889 187 L HN 0.665 nan 8.230 nan 0.000 0.432 188 Q N -0.487 119.170 119.800 -0.238 0.000 2.096 188 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 188 Q C 1.909 177.779 176.000 -0.216 0.000 0.982 188 Q CA 2.701 58.384 55.803 -0.200 0.000 0.850 188 Q CB -0.407 28.252 28.738 -0.133 0.000 0.901 188 Q HN 0.436 nan 8.270 nan 0.000 0.422 189 T N 0.183 114.608 114.554 -0.215 0.000 2.746 189 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 189 T C 1.705 176.227 174.700 -0.296 0.000 1.039 189 T CA 1.378 63.354 62.100 -0.207 0.000 1.142 189 T CB -0.594 68.163 68.868 -0.184 0.000 0.866 189 T HN 0.473 nan 8.240 nan 0.000 0.444 190 A N 1.125 123.697 122.820 -0.415 0.000 1.902 190 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 190 A C 2.285 179.447 177.584 -0.704 0.000 1.181 190 A CA 1.176 52.818 52.037 -0.658 0.000 0.623 190 A CB -0.746 17.762 19.000 -0.821 0.000 0.818 190 A HN 0.528 nan 8.150 nan 0.000 0.443 191 I N -0.145 120.122 120.570 -0.505 0.000 2.315 191 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 191 I C 1.795 177.803 176.117 -0.182 0.000 1.117 191 I CA 1.339 62.472 61.300 -0.278 0.000 1.404 191 I CB -0.476 37.404 38.000 -0.200 0.000 1.071 191 I HN 0.249 nan 8.210 nan 0.000 0.419 192 D N 0.665 120.918 120.400 -0.245 0.000 2.097 192 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 192 D C 2.388 178.448 176.300 -0.401 0.000 0.989 192 D CA 1.168 54.967 54.000 -0.335 0.000 0.827 192 D CB -0.416 40.256 40.800 -0.213 0.000 0.966 192 D HN 0.130 nan 8.370 nan 0.000 0.456 193 V N 1.146 120.911 119.914 -0.248 0.000 2.287 193 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 193 V C 2.584 178.522 176.094 -0.259 0.000 1.053 193 V CA 2.127 64.319 62.300 -0.181 0.000 1.027 193 V CB -1.133 30.552 31.823 -0.231 0.000 0.646 193 V HN 0.254 nan 8.190 nan 0.000 0.447 194 G N -1.113 107.564 108.800 -0.206 0.000 2.440 194 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 194 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 194 G C 1.485 176.456 174.900 0.118 0.000 1.154 194 G CA 1.398 46.547 45.100 0.083 0.000 0.767 194 G HN 0.638 nan 8.290 nan 0.000 0.552 195 H N 0.039 119.091 119.070 -0.029 0.000 2.326 195 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 195 H C 2.349 177.675 175.328 -0.003 0.000 1.081 195 H CA 1.891 57.938 56.048 -0.001 0.000 1.334 195 H CB -0.395 29.328 29.762 -0.064 0.000 1.385 195 H HN 0.606 nan 8.280 nan 0.000 0.504 196 H N -0.891 118.133 119.070 -0.077 0.000 2.423 196 H HA -0.060 4.496 4.556 -0.000 0.000 0.297 196 H C 2.138 177.331 175.328 -0.224 0.000 1.075 196 H CA 0.904 56.905 56.048 -0.077 0.000 1.342 196 H CB 0.135 29.993 29.762 0.159 0.000 1.395 196 H HN 0.386 nan 8.280 nan 0.000 0.530 197 L N -0.320 120.616 121.223 -0.478 0.000 2.156 197 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 197 L C 1.813 178.214 176.870 -0.781 0.000 1.095 197 L CA 1.386 55.512 54.840 -1.190 0.000 0.770 197 L CB -0.726 40.206 42.059 -1.880 0.000 0.914 197 L HN 0.177 nan 8.230 nan 0.000 0.439 198 L N -0.675 120.302 121.223 -0.410 0.000 2.056 198 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 198 L C 2.586 179.392 176.870 -0.106 0.000 1.078 198 L CA 0.943 55.661 54.840 -0.203 0.000 0.749 198 L CB -0.497 41.484 42.059 -0.129 0.000 0.901 198 L HN 0.193 nan 8.230 nan 0.000 0.433 199 V N 0.031 119.843 119.914 -0.169 0.000 2.295 199 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 199 V C 2.764 178.872 176.094 0.023 0.000 1.049 199 V CA 1.758 64.009 62.300 -0.082 0.000 1.024 199 V CB -0.922 30.844 31.823 -0.095 0.000 0.648 199 V HN 0.477 nan 8.190 nan 0.000 0.447 200 A N -0.376 122.480 122.820 0.059 0.000 1.908 200 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 200 A C 2.263 179.995 177.584 0.247 0.000 1.181 200 A CA 2.210 54.375 52.037 0.213 0.000 0.627 200 A CB -0.962 18.193 19.000 0.259 0.000 0.818 200 A HN 0.754 nan 8.150 nan 0.000 0.445 201 H N -0.244 118.899 119.070 0.122 0.000 2.290 201 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 201 H C 2.296 177.686 175.328 0.103 0.000 1.087 201 H CA 2.142 58.301 56.048 0.185 0.000 1.291 201 H CB -0.719 29.095 29.762 0.087 0.000 1.369 201 H HN 0.365 nan 8.280 nan 0.000 0.492 202 G N 1.475 110.180 108.800 -0.158 0.000 2.476 202 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 202 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 202 G C 2.161 176.987 174.900 -0.122 0.000 1.164 202 G CA 1.076 46.061 45.100 -0.193 0.000 0.768 202 G HN 0.398 nan 8.290 nan 0.000 0.560 203 L N 0.704 121.916 121.223 -0.018 0.000 2.042 203 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 203 L C 3.223 180.123 176.870 0.050 0.000 1.076 203 L CA 1.395 56.252 54.840 0.027 0.000 0.749 203 L CB -0.425 41.677 42.059 0.072 0.000 0.893 203 L HN 0.195 nan 8.230 nan 0.000 0.432 204 S N -0.595 115.161 115.700 0.093 0.000 2.382 204 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 204 S C 2.015 176.711 174.600 0.160 0.000 1.027 204 S CA 1.137 59.437 58.200 0.167 0.000 0.991 204 S CB -0.204 63.154 63.200 0.263 0.000 0.823 204 S HN 0.182 nan 8.310 nan 0.000 0.469 205 V N 2.034 121.919 119.914 -0.049 0.000 2.358 205 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 205 V C 2.552 178.641 176.094 -0.009 0.000 1.047 205 V CA 1.422 63.657 62.300 -0.108 0.000 1.035 205 V CB -0.587 31.084 31.823 -0.254 0.000 0.658 205 V HN 0.373 nan 8.190 nan 0.000 0.452 206 R N -0.030 120.460 120.500 -0.016 0.000 2.080 206 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 206 R C 2.563 178.875 176.300 0.019 0.000 1.137 206 R CA 1.401 57.500 56.100 -0.002 0.000 0.943 206 R CB -0.478 29.819 30.300 -0.005 0.000 0.846 206 R HN 0.365 nan 8.270 nan 0.000 0.431 207 R N 0.166 120.703 120.500 0.062 0.000 2.105 207 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 207 R C 2.074 178.401 176.300 0.045 0.000 1.135 207 R CA 1.146 57.295 56.100 0.081 0.000 0.967 207 R CB -1.007 29.381 30.300 0.146 0.000 0.861 207 R HN 0.255 nan 8.270 nan 0.000 0.442 208 F N 2.048 121.887 119.950 -0.184 0.000 2.095 208 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 208 F C 2.326 177.903 175.800 -0.373 0.000 1.104 208 F CA 1.580 59.212 58.000 -0.613 0.000 1.232 208 F CB 0.036 38.522 39.000 -0.857 0.000 0.987 208 F HN -0.134 nan 8.300 nan 0.000 0.475 209 R N 0.739 121.193 120.500 -0.078 0.000 2.062 209 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 209 R C 2.118 178.330 176.300 -0.146 0.000 1.136 209 R CA 1.873 57.910 56.100 -0.104 0.000 0.948 209 R CB -1.152 29.136 30.300 -0.020 0.000 0.845 209 R HN 0.443 nan 8.270 nan 0.000 0.430 210 E N 0.793 120.931 120.200 -0.104 0.000 2.077 210 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 210 E C 2.019 178.540 176.600 -0.132 0.000 0.989 210 E CA 0.919 57.264 56.400 -0.093 0.000 0.800 210 E CB -0.161 29.506 29.700 -0.055 0.000 0.746 210 E HN 0.212 nan 8.360 nan 0.000 0.452 211 L N -0.198 120.921 121.223 -0.172 0.000 2.465 211 L HA 0.047 4.387 4.340 -0.000 0.000 0.224 211 L C 1.358 178.048 176.870 -0.299 0.000 1.145 211 L CA 0.408 55.123 54.840 -0.210 0.000 0.834 211 L CB -0.349 41.596 42.059 -0.190 0.000 0.944 211 L HN 0.310 nan 8.230 nan 0.000 0.451 212 G N 0.624 109.229 108.800 -0.325 0.000 2.249 212 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 212 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 212 G C 0.329 175.004 174.900 -0.375 0.000 1.036 212 G CA 0.399 45.312 45.100 -0.311 0.000 0.824 212 G HN 0.294 nan 8.290 nan 0.000 0.504 213 T N 1.083 115.244 114.554 -0.655 0.000 2.937 213 T HA 0.426 4.776 4.350 -0.000 0.000 0.316 213 T C 1.244 175.653 174.700 -0.484 0.000 1.079 213 T CA 0.547 62.297 62.100 -0.583 0.000 1.131 213 T CB 0.987 69.115 68.868 -1.232 0.000 1.000 213 T HN 1.259 nan 8.240 nan 0.000 0.549 214 S N 1.390 117.050 115.700 -0.066 0.000 2.580 214 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 214 S C 0.738 175.424 174.600 0.143 0.000 1.329 214 S CA -0.137 58.016 58.200 -0.078 0.000 1.036 214 S CB 0.680 63.734 63.200 -0.244 0.000 0.919 214 S HN 1.503 nan 8.310 nan 0.000 0.515 215 G N 1.720 110.583 108.800 0.105 0.000 2.548 215 G HA2 0.014 3.974 3.960 -0.000 0.000 0.208 215 G HA3 0.014 3.974 3.960 -0.000 0.000 0.208 215 G C -0.933 174.122 174.900 0.260 0.000 1.308 215 G CA -0.239 44.946 45.100 0.142 0.000 0.924 215 G HN 1.341 nan 8.290 nan 0.000 0.540 216 Q N -1.078 118.787 119.800 0.108 0.000 2.351 216 Q HA 0.860 5.199 4.340 -0.000 0.000 0.273 216 Q C -0.536 175.371 176.000 -0.156 0.000 1.077 216 Q CA -1.139 54.678 55.803 0.024 0.000 0.843 216 Q CB 2.884 31.628 28.738 0.010 0.000 1.367 216 Q HN 1.232 nan 8.270 nan 0.000 0.449 217 I N -0.049 120.325 120.570 -0.327 0.000 2.769 217 I HA 0.795 4.965 4.170 -0.000 0.000 0.298 217 I C -1.060 174.967 176.117 -0.149 0.000 1.128 217 I CA -0.518 60.529 61.300 -0.423 0.000 1.031 217 I CB 2.226 39.556 38.000 -1.116 0.000 1.235 217 I HN 0.932 nan 8.210 nan 0.000 0.423 218 G N 6.047 114.837 108.800 -0.017 0.000 2.731 218 G HA2 0.544 4.504 3.960 -0.000 0.000 0.309 218 G HA3 0.544 4.504 3.960 -0.000 0.000 0.309 218 G C -2.127 172.866 174.900 0.154 0.000 1.273 218 G CA -0.561 44.600 45.100 0.102 0.000 0.798 218 G HN 0.682 nan 8.290 nan 0.000 0.509 219 I N -0.641 120.000 120.570 0.118 0.000 2.828 219 I HA 0.722 4.892 4.170 -0.000 0.000 0.302 219 I C -0.754 175.420 176.117 0.095 0.000 1.101 219 I CA -1.425 59.918 61.300 0.073 0.000 1.031 219 I CB 2.298 40.208 38.000 -0.150 0.000 1.231 219 I HN 0.758 nan 8.210 nan 0.000 0.427 220 A N 7.798 130.674 122.820 0.094 0.000 2.802 220 A HA 0.600 4.920 4.320 -0.000 0.000 0.344 220 A C -2.753 174.883 177.584 0.087 0.000 1.215 220 A CA -1.466 50.632 52.037 0.101 0.000 0.821 220 A CB -0.071 18.986 19.000 0.095 0.000 1.099 220 A HN 0.396 nan 8.150 nan 0.000 0.479 221 P HA 0.125 nan 4.420 nan 0.000 0.275 221 P C -0.767 176.640 177.300 0.177 0.000 1.228 221 P CA -0.261 62.905 63.100 0.110 0.000 0.786 221 P CB 0.980 32.782 31.700 0.170 0.000 0.927 222 N N 1.767 120.596 118.700 0.216 0.000 2.514 222 N HA 0.152 4.892 4.740 -0.000 0.000 0.277 222 N C -0.640 175.061 175.510 0.318 0.000 1.126 222 N CA -0.436 52.772 53.050 0.264 0.000 0.978 222 N CB 0.708 39.373 38.487 0.297 0.000 1.106 222 N HN 0.092 nan 8.380 nan 0.000 0.461 223 V N 1.366 121.431 119.914 0.251 0.000 2.472 223 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 223 V C 0.321 176.435 176.094 0.033 0.000 1.037 223 V CA -0.477 61.953 62.300 0.217 0.000 0.908 223 V CB 1.335 33.320 31.823 0.270 0.000 0.985 223 V HN 0.990 nan 8.190 nan 0.000 0.454 224 S N 5.245 120.856 115.700 -0.148 0.000 2.607 224 S HA 0.720 5.189 4.470 -0.000 0.000 0.303 224 S C -1.151 173.477 174.600 0.047 0.000 1.086 224 S CA -0.676 57.309 58.200 -0.358 0.000 0.995 224 S CB 2.074 64.650 63.200 -1.040 0.000 1.084 224 S HN 0.842 nan 8.310 nan 0.000 0.507 225 W N 1.173 122.366 121.300 -0.177 0.000 3.132 225 W HA 0.569 5.229 4.660 -0.000 0.000 0.337 225 W C -1.621 174.833 176.519 -0.109 0.000 1.082 225 W CA -0.672 56.607 57.345 -0.110 0.000 1.242 225 W CB 1.873 31.353 29.460 0.033 0.000 1.354 225 W HN 1.096 nan 8.180 nan 0.000 0.461 226 A N 4.298 126.640 122.820 -0.796 0.000 2.386 226 A HA 0.802 5.122 4.320 -0.000 0.000 0.311 226 A C -1.983 175.206 177.584 -0.658 0.000 1.068 226 A CA -0.526 51.189 52.037 -0.537 0.000 0.743 226 A CB 2.163 20.924 19.000 -0.397 0.000 1.258 226 A HN 0.296 nan 8.150 nan 0.000 0.429 227 V N 3.921 123.634 119.914 -0.335 0.000 2.604 227 V HA 0.550 4.669 4.120 -0.000 0.000 0.305 227 V C -2.233 173.794 176.094 -0.111 0.000 1.043 227 V CA -1.794 60.378 62.300 -0.213 0.000 0.888 227 V CB 2.415 34.203 31.823 -0.059 0.000 0.995 227 V HN 0.864 nan 8.190 nan 0.000 0.429 228 P HA 0.053 nan 4.420 nan 0.000 0.271 228 P C -0.176 177.148 177.300 0.041 0.000 1.216 228 P CA 0.095 63.181 63.100 -0.024 0.000 0.776 228 P CB 0.966 32.641 31.700 -0.042 0.000 0.881 229 Y N 3.258 123.534 120.300 -0.039 0.000 2.133 229 Y HA -0.115 4.435 4.550 -0.000 0.000 0.287 229 Y C 1.458 177.350 175.900 -0.013 0.000 1.134 229 Y CA 1.852 59.940 58.100 -0.021 0.000 1.133 229 Y CB -0.078 38.373 38.460 -0.015 0.000 0.987 229 Y HN 0.475 nan 8.280 nan 0.000 0.502 230 S N -1.654 114.090 115.700 0.072 0.000 2.739 230 S HA 0.253 4.723 4.470 -0.000 0.000 0.306 230 S C 0.837 175.427 174.600 -0.016 0.000 1.115 230 S CA -0.084 58.107 58.200 -0.015 0.000 0.985 230 S CB 1.230 64.470 63.200 0.067 0.000 1.133 230 S HN 0.331 nan 8.310 nan 0.000 0.541 231 T N -0.807 113.730 114.554 -0.028 0.000 3.148 231 T HA 0.163 4.513 4.350 -0.000 0.000 0.253 231 T C 0.948 175.636 174.700 -0.019 0.000 1.134 231 T CA 0.214 62.297 62.100 -0.028 0.000 1.051 231 T CB -1.051 67.798 68.868 -0.032 0.000 0.959 231 T HN 0.883 nan 8.240 nan 0.000 0.525 232 S N 0.834 116.533 115.700 -0.003 0.000 2.568 232 S HA 0.156 4.626 4.470 -0.000 0.000 0.282 232 S C 1.064 175.649 174.600 -0.025 0.000 1.338 232 S CA -0.475 57.722 58.200 -0.005 0.000 1.045 232 S CB 1.212 64.425 63.200 0.021 0.000 0.873 232 S HN 0.192 nan 8.310 nan 0.000 0.516 233 E N 1.291 121.465 120.200 -0.043 0.000 2.150 233 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 233 E C 2.110 178.657 176.600 -0.088 0.000 0.985 233 E CA 1.782 58.142 56.400 -0.066 0.000 0.814 233 E CB -0.238 29.421 29.700 -0.069 0.000 0.752 233 E HN 0.944 nan 8.360 nan 0.000 0.466 234 E N -0.088 120.055 120.200 -0.096 0.000 2.072 234 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 234 E C 1.192 177.771 176.600 -0.034 0.000 0.985 234 E CA 1.418 57.723 56.400 -0.158 0.000 0.801 234 E CB -0.255 29.282 29.700 -0.272 0.000 0.750 234 E HN 0.114 nan 8.360 nan 0.000 0.452 235 D N 1.316 121.734 120.400 0.030 0.000 2.144 235 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 235 D C 1.813 178.096 176.300 -0.028 0.000 0.978 235 D CA 1.233 55.263 54.000 0.050 0.000 0.833 235 D CB -0.179 40.661 40.800 0.067 0.000 0.961 235 D HN 0.230 nan 8.370 nan 0.000 0.470 236 K N 0.530 120.896 120.400 -0.057 0.000 2.097 236 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 236 K C 1.935 178.455 176.600 -0.132 0.000 1.049 236 K CA 1.270 57.498 56.287 -0.098 0.000 0.933 236 K CB -0.012 32.434 32.500 -0.091 0.000 0.717 236 K HN 0.043 nan 8.250 nan 0.000 0.442 237 A N 1.022 123.767 122.820 -0.126 0.000 1.898 237 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 237 A C 2.337 179.832 177.584 -0.149 0.000 1.181 237 A CA 1.666 53.613 52.037 -0.149 0.000 0.620 237 A CB -0.808 18.107 19.000 -0.142 0.000 0.819 237 A HN 0.469 nan 8.150 nan 0.000 0.442 238 A N -0.802 121.951 122.820 -0.111 0.000 1.908 238 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 238 A C 2.291 179.768 177.584 -0.179 0.000 1.181 238 A CA 1.864 53.831 52.037 -0.118 0.000 0.627 238 A CB -1.332 17.672 19.000 0.007 0.000 0.818 238 A HN 0.616 nan 8.150 nan 0.000 0.445 239 C N -1.189 118.003 119.300 -0.179 0.000 2.435 239 C HA 0.154 4.613 4.460 -0.000 0.000 0.279 239 C C 3.282 178.113 174.990 -0.264 0.000 1.321 239 C CA 0.490 59.355 59.018 -0.255 0.000 1.752 239 C CB -1.343 26.221 27.740 -0.293 0.000 1.959 239 C HN 0.709 nan 8.230 nan 0.000 0.500 240 A N 0.830 123.534 122.820 -0.193 0.000 1.902 240 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 240 A C 2.261 179.902 177.584 0.095 0.000 1.181 240 A CA 1.279 53.253 52.037 -0.105 0.000 0.623 240 A CB -0.464 18.400 19.000 -0.226 0.000 0.818 240 A HN 0.655 nan 8.150 nan 0.000 0.443 241 R N -0.994 119.505 120.500 -0.001 0.000 2.066 241 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 241 R C 2.288 178.433 176.300 -0.259 0.000 1.131 241 R CA 1.783 57.759 56.100 -0.207 0.000 0.955 241 R CB -0.828 29.130 30.300 -0.571 0.000 0.851 241 R HN 0.507 nan 8.270 nan 0.000 0.432 242 T N 1.530 115.927 114.554 -0.262 0.000 2.708 242 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 242 T C 1.948 176.514 174.700 -0.223 0.000 1.037 242 T CA 1.264 63.206 62.100 -0.264 0.000 1.146 242 T CB -0.141 68.555 68.868 -0.286 0.000 0.865 242 T HN 0.140 nan 8.240 nan 0.000 0.435 243 I N 0.902 121.339 120.570 -0.222 0.000 2.163 243 I HA -0.142 4.028 4.170 -0.000 0.000 0.240 243 I C 2.708 178.852 176.117 0.044 0.000 1.081 243 I CA 0.978 62.171 61.300 -0.178 0.000 1.353 243 I CB -0.365 37.422 38.000 -0.354 0.000 1.054 243 I HN 0.161 nan 8.210 nan 0.000 0.407 244 S N 0.840 116.619 115.700 0.131 0.000 2.399 244 S HA -0.157 4.312 4.470 -0.000 0.000 0.231 244 S C 1.898 176.644 174.600 0.243 0.000 1.022 244 S CA 1.097 59.466 58.200 0.282 0.000 0.983 244 S CB -0.369 63.090 63.200 0.432 0.000 0.803 244 S HN 0.268 nan 8.310 nan 0.000 0.480 245 L N 1.110 122.377 121.223 0.073 0.000 2.141 245 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 245 L C 1.883 178.969 176.870 0.360 0.000 1.094 245 L CA 1.870 56.734 54.840 0.039 0.000 0.763 245 L CB -0.657 41.282 42.059 -0.201 0.000 0.908 245 L HN 0.247 nan 8.230 nan 0.000 0.437 246 H N -1.631 117.529 119.070 0.151 0.000 2.333 246 H HA -0.026 4.530 4.556 -0.000 0.000 0.302 246 H C 2.274 177.895 175.328 0.489 0.000 1.075 246 H CA 1.771 57.954 56.048 0.225 0.000 1.348 246 H CB 0.092 29.775 29.762 -0.133 0.000 1.393 246 H HN 0.524 nan 8.280 nan 0.000 0.509 247 S N -0.879 115.140 115.700 0.533 0.000 2.655 247 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 247 S C 1.630 176.530 174.600 0.500 0.000 1.044 247 S CA 0.256 58.766 58.200 0.517 0.000 0.910 247 S CB 0.045 63.524 63.200 0.466 0.000 0.833 247 S HN 0.202 nan 8.310 nan 0.000 0.581 248 D N 0.816 121.514 120.400 0.496 0.000 2.158 248 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 248 D C 1.341 177.831 176.300 0.316 0.000 0.995 248 D CA 1.008 55.283 54.000 0.458 0.000 0.846 248 D CB -0.384 40.709 40.800 0.488 0.000 0.941 248 D HN 0.507 nan 8.370 nan 0.000 0.456 249 W N 0.080 121.440 121.300 0.100 0.000 2.364 249 W HA -0.141 4.519 4.660 -0.000 0.000 0.281 249 W C 1.607 177.935 176.519 -0.318 0.000 1.219 249 W CA 0.986 58.277 57.345 -0.091 0.000 1.220 249 W CB -0.292 29.035 29.460 -0.222 0.000 1.127 249 W HN -0.065 nan 8.180 nan 0.000 0.556 250 F N -2.296 117.804 119.950 0.251 0.000 2.653 250 F HA 0.152 4.678 4.527 -0.000 0.000 0.288 250 F C 1.852 177.599 175.800 -0.088 0.000 1.121 250 F CA 0.508 58.535 58.000 0.045 0.000 1.384 250 F CB -0.729 38.334 39.000 0.105 0.000 1.115 250 F HN -0.318 nan 8.300 nan 0.000 0.599 251 L N -0.470 120.819 121.223 0.110 0.000 2.249 251 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 251 L C 2.405 179.149 176.870 -0.209 0.000 1.090 251 L CA 0.771 55.557 54.840 -0.090 0.000 0.802 251 L CB -0.440 41.492 42.059 -0.212 0.000 0.947 251 L HN 0.175 nan 8.230 nan 0.000 0.453 252 Q N 0.541 120.309 119.800 -0.053 0.000 2.079 252 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 252 Q C -0.546 175.397 176.000 -0.095 0.000 0.974 252 Q CA 1.536 57.371 55.803 0.053 0.000 0.840 252 Q CB -0.455 28.363 28.738 0.134 0.000 0.898 252 Q HN 0.282 nan 8.270 nan 0.000 0.430 253 P HA -0.151 nan 4.420 nan 0.000 0.216 253 P C 0.958 178.126 177.300 -0.220 0.000 1.153 253 P CA 1.239 64.118 63.100 -0.370 0.000 0.848 253 P CB -0.031 31.264 31.700 -0.675 0.000 0.787 254 I N -2.792 117.645 120.570 -0.222 0.000 2.226 254 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 254 I C 1.928 177.850 176.117 -0.325 0.000 1.100 254 I CA 1.758 62.900 61.300 -0.263 0.000 1.374 254 I CB -0.443 37.346 38.000 -0.352 0.000 1.057 254 I HN -0.014 nan 8.210 nan 0.000 0.413 255 Y N -0.172 120.043 120.300 -0.142 0.000 2.479 255 Y HA 0.063 4.613 4.550 -0.000 0.000 0.283 255 Y C 1.951 177.860 175.900 0.015 0.000 1.109 255 Y CA 0.409 58.471 58.100 -0.065 0.000 1.239 255 Y CB 0.229 38.621 38.460 -0.113 0.000 1.108 255 Y HN 0.109 nan 8.280 nan 0.000 0.548 256 Q N -0.937 118.956 119.800 0.155 0.000 2.171 256 Q HA 0.266 4.606 4.340 -0.000 0.000 0.218 256 Q C 1.099 177.125 176.000 0.043 0.000 0.822 256 Q CA 0.362 56.239 55.803 0.123 0.000 0.987 256 Q CB 1.271 30.113 28.738 0.173 0.000 1.144 256 Q HN 0.458 nan 8.270 nan 0.000 0.494 257 G N 1.786 110.580 108.800 -0.010 0.000 2.168 257 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 257 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 257 G C 0.110 174.977 174.900 -0.055 0.000 0.997 257 G CA 0.688 45.766 45.100 -0.037 0.000 0.708 257 G HN 0.474 nan 8.290 nan 0.000 0.520 258 S N -1.881 113.767 115.700 -0.087 0.000 2.588 258 S HA 0.702 5.171 4.470 -0.000 0.000 0.269 258 S C -0.855 173.643 174.600 -0.170 0.000 1.157 258 S CA -1.199 56.954 58.200 -0.079 0.000 0.824 258 S CB 1.645 64.855 63.200 0.017 0.000 1.126 258 S HN 0.469 nan 8.310 nan 0.000 0.464 259 Y N 0.917 121.125 120.300 -0.153 0.000 2.335 259 Y HA 0.471 5.021 4.550 -0.000 0.000 0.323 259 Y C -2.381 173.461 175.900 -0.096 0.000 1.224 259 Y CA -1.825 56.094 58.100 -0.301 0.000 1.241 259 Y CB 0.721 38.905 38.460 -0.460 0.000 1.235 259 Y HN 0.426 nan 8.280 nan 0.000 0.492 260 P HA -0.037 nan 4.420 nan 0.000 0.260 260 P C 0.126 177.565 177.300 0.232 0.000 1.207 260 P CA 0.305 63.561 63.100 0.259 0.000 0.780 260 P CB 0.722 32.614 31.700 0.320 0.000 0.789 261 Q N 4.608 124.555 119.800 0.245 0.000 2.112 261 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 261 Q C 1.478 177.606 176.000 0.214 0.000 0.987 261 Q CA 2.099 58.023 55.803 0.202 0.000 0.858 261 Q CB -0.937 27.904 28.738 0.170 0.000 0.905 261 Q HN 0.549 nan 8.270 nan 0.000 0.420 262 F N -1.310 118.682 119.950 0.070 0.000 2.216 262 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 262 F C 1.508 177.328 175.800 0.033 0.000 1.085 262 F CA 1.004 59.031 58.000 0.045 0.000 1.326 262 F CB -0.727 38.276 39.000 0.005 0.000 1.027 262 F HN 0.077 nan 8.300 nan 0.000 0.497 263 L N -0.149 120.652 121.223 -0.704 0.000 2.179 263 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 263 L C 2.516 179.195 176.870 -0.319 0.000 1.096 263 L CA 0.371 54.748 54.840 -0.771 0.000 0.779 263 L CB -0.414 41.184 42.059 -0.768 0.000 0.922 263 L HN 0.088 nan 8.230 nan 0.000 0.443 264 V N -0.033 119.900 119.914 0.032 0.000 2.295 264 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 264 V C 2.030 178.185 176.094 0.102 0.000 1.049 264 V CA 1.928 64.322 62.300 0.157 0.000 1.024 264 V CB -0.454 31.455 31.823 0.143 0.000 0.648 264 V HN 0.450 nan 8.190 nan 0.000 0.447 265 D N -1.213 119.234 120.400 0.079 0.000 2.144 265 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 265 D C 1.819 178.160 176.300 0.067 0.000 0.978 265 D CA 1.052 55.101 54.000 0.082 0.000 0.833 265 D CB -0.310 40.554 40.800 0.106 0.000 0.961 265 D HN 0.622 nan 8.370 nan 0.000 0.470 266 W N 0.865 122.061 121.300 -0.174 0.000 2.354 266 W HA -0.242 4.418 4.660 -0.000 0.000 0.315 266 W C 1.568 178.031 176.519 -0.094 0.000 1.206 266 W CA 0.922 58.134 57.345 -0.221 0.000 1.290 266 W CB -0.405 28.767 29.460 -0.481 0.000 1.152 266 W HN -0.094 nan 8.180 nan 0.000 0.489 267 F N 1.050 121.067 119.950 0.110 0.000 2.234 267 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 267 F C 2.745 178.520 175.800 -0.042 0.000 1.087 267 F CA 1.402 59.416 58.000 0.024 0.000 1.340 267 F CB -1.713 37.322 39.000 0.059 0.000 1.031 267 F HN -0.100 nan 8.300 nan 0.000 0.500 268 A N 0.113 123.021 122.820 0.147 0.000 1.940 268 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 268 A C 2.144 179.725 177.584 -0.006 0.000 1.176 268 A CA 1.646 53.719 52.037 0.060 0.000 0.631 268 A CB -0.541 18.487 19.000 0.047 0.000 0.814 268 A HN 0.242 nan 8.150 nan 0.000 0.446 269 E N 0.168 120.327 120.200 -0.068 0.000 2.265 269 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 269 E C 1.574 178.093 176.600 -0.135 0.000 0.996 269 E CA 1.028 57.346 56.400 -0.136 0.000 0.832 269 E CB -0.349 29.194 29.700 -0.263 0.000 0.756 269 E HN 0.805 nan 8.360 nan 0.000 0.491 270 Q N -0.661 119.078 119.800 -0.102 0.000 2.280 270 Q HA 0.215 4.555 4.340 -0.000 0.000 0.201 270 Q C 0.615 176.597 176.000 -0.030 0.000 0.890 270 Q CA 0.348 56.114 55.803 -0.062 0.000 0.947 270 Q CB 0.749 29.481 28.738 -0.010 0.000 1.081 270 Q HN 0.341 nan 8.270 nan 0.000 0.502 271 G N 0.659 109.445 108.800 -0.023 0.000 2.143 271 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 271 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 271 G C 0.071 174.959 174.900 -0.020 0.000 0.981 271 G CA 0.144 45.230 45.100 -0.022 0.000 0.665 271 G HN 0.494 nan 8.290 nan 0.000 0.528 272 A N -0.222 122.598 122.820 -0.001 0.000 2.340 272 A HA 0.995 5.315 4.320 -0.000 0.000 0.331 272 A C 0.275 177.870 177.584 0.018 0.000 1.140 272 A CA 0.556 52.579 52.037 -0.024 0.000 0.801 272 A CB 1.460 20.407 19.000 -0.089 0.000 1.234 272 A HN 1.669 nan 8.150 nan 0.000 0.469 273 T N -1.247 113.299 114.554 -0.014 0.000 2.909 273 T HA 0.573 4.923 4.350 -0.000 0.000 0.299 273 T C -0.585 174.078 174.700 -0.062 0.000 1.073 273 T CA -0.677 61.417 62.100 -0.009 0.000 0.999 273 T CB 0.979 69.837 68.868 -0.017 0.000 1.098 273 T HN 0.634 nan 8.240 nan 0.000 0.477 274 V N 3.827 123.678 119.914 -0.106 0.000 2.521 274 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 274 V C -1.528 174.413 176.094 -0.256 0.000 1.034 274 V CA -1.369 60.785 62.300 -0.243 0.000 1.045 274 V CB 0.303 31.825 31.823 -0.502 0.000 0.974 274 V HN 0.826 nan 8.190 nan 0.000 0.480 275 P HA 0.238 nan 4.420 nan 0.000 0.230 275 P C -0.292 176.908 177.300 -0.167 0.000 1.791 275 P CA 0.036 63.068 63.100 -0.114 0.000 1.020 275 P CB -0.172 31.544 31.700 0.025 0.000 1.977 276 I N 1.309 121.733 120.570 -0.243 0.000 2.352 276 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 276 I C 0.983 177.130 176.117 0.050 0.000 1.036 276 I CA -0.324 60.900 61.300 -0.127 0.000 1.336 276 I CB 0.537 38.471 38.000 -0.111 0.000 1.407 276 I HN 0.083 nan 8.210 nan 0.000 0.497 277 Q N 4.151 124.039 119.800 0.147 0.000 2.193 277 Q HA 0.259 4.599 4.340 -0.000 0.000 0.246 277 Q C -0.887 175.168 176.000 0.092 0.000 0.959 277 Q CA -1.048 54.818 55.803 0.105 0.000 0.904 277 Q CB 1.437 30.243 28.738 0.114 0.000 1.238 277 Q HN 0.456 nan 8.270 nan 0.000 0.469 278 D N 0.019 120.457 120.400 0.063 0.000 2.443 278 D HA 0.173 4.813 4.640 -0.000 0.000 0.239 278 D C 1.025 177.358 176.300 0.055 0.000 1.136 278 D CA 1.494 55.525 54.000 0.052 0.000 0.879 278 D CB 0.697 41.519 40.800 0.037 0.000 1.195 278 D HN 0.807 nan 8.370 nan 0.000 0.443 279 G N 2.372 111.202 108.800 0.050 0.000 2.284 279 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.247 279 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.247 279 G C 1.070 176.002 174.900 0.053 0.000 1.012 279 G CA 0.463 45.589 45.100 0.044 0.000 0.618 279 G HN 0.495 nan 8.290 nan 0.000 0.521 280 D N 0.605 121.057 120.400 0.087 0.000 2.088 280 D HA -0.086 4.554 4.640 -0.000 0.000 0.191 280 D C 2.748 179.096 176.300 0.080 0.000 0.992 280 D CA 1.700 55.766 54.000 0.111 0.000 0.831 280 D CB -0.257 40.694 40.800 0.253 0.000 0.973 280 D HN 0.343 nan 8.370 nan 0.000 0.447 281 M N 0.862 120.516 119.600 0.091 0.000 2.195 281 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 281 M C 1.392 177.694 176.300 0.003 0.000 1.066 281 M CA 1.160 56.480 55.300 0.034 0.000 1.089 281 M CB -0.899 31.718 32.600 0.028 0.000 1.377 281 M HN 0.013 nan 8.290 nan 0.000 0.411 282 D N 0.271 120.680 120.400 0.014 0.000 2.144 282 D HA -0.009 4.631 4.640 -0.000 0.000 0.200 282 D C 2.219 178.516 176.300 -0.006 0.000 0.978 282 D CA 0.973 54.975 54.000 0.003 0.000 0.833 282 D CB -0.038 40.768 40.800 0.010 0.000 0.961 282 D HN 0.375 nan 8.370 nan 0.000 0.470 283 I N 0.775 121.345 120.570 -0.000 0.000 2.252 283 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 283 I C 2.346 178.449 176.117 -0.023 0.000 1.102 283 I CA 0.686 61.981 61.300 -0.009 0.000 1.385 283 I CB -0.096 37.904 38.000 0.001 0.000 1.064 283 I HN -0.069 nan 8.210 nan 0.000 0.414 284 I N 0.772 121.328 120.570 -0.022 0.000 2.361 284 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 284 I C 2.275 178.371 176.117 -0.035 0.000 1.133 284 I CA 1.385 62.672 61.300 -0.023 0.000 1.413 284 I CB -0.724 37.234 38.000 -0.069 0.000 1.073 284 I HN 0.255 nan 8.210 nan 0.000 0.424 285 G N 0.493 109.261 108.800 -0.053 0.000 3.061 285 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 285 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 285 G C 0.448 175.306 174.900 -0.071 0.000 1.175 285 G CA -0.197 44.860 45.100 -0.072 0.000 0.812 285 G HN 0.236 nan 8.290 nan 0.000 0.523 286 E N 1.624 121.787 120.200 -0.062 0.000 2.480 286 E HA 0.154 4.503 4.350 -0.000 0.000 0.258 286 E C -2.081 174.470 176.600 -0.081 0.000 0.984 286 E CA -1.644 54.715 56.400 -0.068 0.000 0.930 286 E CB 0.383 30.027 29.700 -0.093 0.000 0.936 286 E HN 0.048 nan 8.360 nan 0.000 0.466 287 P HA 0.006 nan 4.420 nan 0.000 0.261 287 P C -0.717 176.551 177.300 -0.053 0.000 1.183 287 P CA 0.501 63.568 63.100 -0.055 0.000 0.761 287 P CB 0.120 31.813 31.700 -0.012 0.000 0.785 288 I N -0.728 119.805 120.570 -0.061 0.000 2.648 288 I HA 0.438 4.608 4.170 -0.000 0.000 0.304 288 I C 0.421 176.564 176.117 0.043 0.000 1.009 288 I CA -0.786 60.503 61.300 -0.018 0.000 1.114 288 I CB 2.035 40.040 38.000 0.008 0.000 1.293 288 I HN 0.048 nan 8.210 nan 0.000 0.449 289 D N 3.759 124.184 120.400 0.043 0.000 2.234 289 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 289 D C 0.637 177.033 176.300 0.159 0.000 0.962 289 D CA 1.511 55.563 54.000 0.087 0.000 0.855 289 D CB 0.277 41.112 40.800 0.057 0.000 0.951 289 D HN 0.631 nan 8.370 nan 0.000 0.500 290 M N -0.549 119.163 119.600 0.186 0.000 3.069 290 M HA 0.302 4.781 4.480 -0.000 0.000 0.274 290 M C -2.022 174.437 176.300 0.264 0.000 1.146 290 M CA -0.946 54.517 55.300 0.272 0.000 0.807 290 M CB 1.787 34.628 32.600 0.402 0.000 1.621 290 M HN -0.125 nan 8.290 nan 0.000 0.521 291 I N -0.816 119.933 120.570 0.298 0.000 2.892 291 I HA 0.988 5.158 4.170 -0.000 0.000 0.306 291 I C -0.162 176.121 176.117 0.278 0.000 1.078 291 I CA -0.835 60.617 61.300 0.253 0.000 1.032 291 I CB 2.410 40.551 38.000 0.234 0.000 1.229 291 I HN 0.844 nan 8.210 nan 0.000 0.435 292 G N 4.237 113.167 108.800 0.217 0.000 2.400 292 G HA2 0.676 4.636 3.960 -0.000 0.000 0.333 292 G HA3 0.676 4.636 3.960 -0.000 0.000 0.333 292 G C -0.947 174.048 174.900 0.159 0.000 1.143 292 G CA -0.531 44.682 45.100 0.188 0.000 0.914 292 G HN 0.411 nan 8.290 nan 0.000 0.480 293 I N 1.744 122.401 120.570 0.146 0.000 2.436 293 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 293 I C -1.086 175.107 176.117 0.126 0.000 1.010 293 I CA -1.339 60.051 61.300 0.150 0.000 1.098 293 I CB 1.866 39.956 38.000 0.150 0.000 1.266 293 I HN 0.298 nan 8.210 nan 0.000 0.434 294 N N 6.569 125.353 118.700 0.140 0.000 2.446 294 N HA 0.329 5.068 4.740 -0.000 0.000 0.265 294 N C -1.191 174.397 175.510 0.130 0.000 0.975 294 N CA -0.317 52.788 53.050 0.092 0.000 0.928 294 N CB 1.622 40.189 38.487 0.133 0.000 1.160 294 N HN 0.460 nan 8.380 nan 0.000 0.495 295 Y N 1.838 122.056 120.300 -0.137 0.000 2.425 295 Y HA 0.411 4.961 4.550 -0.000 0.000 0.344 295 Y C -0.670 175.086 175.900 -0.239 0.000 0.969 295 Y CA -0.501 57.567 58.100 -0.052 0.000 1.052 295 Y CB 1.095 39.590 38.460 0.057 0.000 1.215 295 Y HN 0.514 nan 8.280 nan 0.000 0.451 296 Y N 1.422 121.352 120.300 -0.616 0.000 2.731 296 Y HA 0.342 4.892 4.550 -0.000 0.000 0.269 296 Y C 0.826 176.549 175.900 -0.294 0.000 1.156 296 Y CA 0.404 58.384 58.100 -0.199 0.000 1.191 296 Y CB 0.850 39.344 38.460 0.058 0.000 1.382 296 Y HN 0.521 nan 8.280 nan 0.000 0.477 297 S N -0.428 114.982 115.700 -0.483 0.000 2.794 297 S HA 0.747 5.216 4.470 -0.000 0.000 0.299 297 S C -1.537 172.983 174.600 -0.134 0.000 1.179 297 S CA -0.587 57.514 58.200 -0.166 0.000 0.838 297 S CB 1.575 64.752 63.200 -0.038 0.000 1.206 297 S HN 0.118 nan 8.310 nan 0.000 0.523 298 M N 1.885 121.545 119.600 0.101 0.000 2.520 298 M HA 0.549 5.028 4.480 -0.000 0.000 0.283 298 M C -1.660 174.693 176.300 0.088 0.000 1.237 298 M CA -0.359 55.061 55.300 0.199 0.000 0.885 298 M CB 2.040 34.868 32.600 0.380 0.000 1.727 298 M HN 0.888 nan 8.290 nan 0.000 0.468 299 S N 1.412 117.129 115.700 0.028 0.000 2.651 299 S HA 0.830 5.300 4.470 -0.000 0.000 0.279 299 S C -1.508 173.078 174.600 -0.023 0.000 1.148 299 S CA -0.767 57.426 58.200 -0.010 0.000 0.837 299 S CB 2.072 65.228 63.200 -0.073 0.000 1.138 299 S HN 0.492 nan 8.310 nan 0.000 0.478 300 V N 2.529 122.444 119.914 0.001 0.000 2.357 300 V HA 0.534 4.654 4.120 -0.000 0.000 0.284 300 V C -0.885 175.208 176.094 -0.002 0.000 1.018 300 V CA -0.575 61.739 62.300 0.024 0.000 0.841 300 V CB 0.760 32.649 31.823 0.109 0.000 0.991 300 V HN 0.882 nan 8.190 nan 0.000 0.437 301 N N 3.674 122.353 118.700 -0.034 0.000 2.402 301 N HA 0.829 5.569 4.740 -0.000 0.000 0.294 301 N C -0.528 174.975 175.510 -0.012 0.000 1.203 301 N CA -0.956 52.060 53.050 -0.057 0.000 0.838 301 N CB 1.851 40.273 38.487 -0.110 0.000 1.306 301 N HN 0.780 nan 8.380 nan 0.000 0.510 302 R N -0.590 119.890 120.500 -0.033 0.000 2.808 302 R HA 0.508 4.848 4.340 -0.000 0.000 0.272 302 R C -1.347 174.964 176.300 0.018 0.000 0.995 302 R CA -0.832 55.279 56.100 0.017 0.000 0.917 302 R CB 0.776 31.067 30.300 -0.016 0.000 1.217 302 R HN 0.389 nan 8.270 nan 0.000 0.471 303 F N 2.670 122.597 119.950 -0.039 0.000 2.495 303 F HA 0.356 4.883 4.527 -0.000 0.000 0.365 303 F C -0.738 175.053 175.800 -0.015 0.000 1.090 303 F CA 0.024 58.005 58.000 -0.032 0.000 1.235 303 F CB 0.773 39.766 39.000 -0.012 0.000 1.119 303 F HN 0.688 nan 8.300 nan 0.000 0.562 304 N N 7.975 126.089 118.700 -0.976 0.000 2.572 304 N HA 0.261 5.001 4.740 -0.000 0.000 0.287 304 N C -2.342 172.714 175.510 -0.757 0.000 1.136 304 N CA -1.938 50.610 53.050 -0.837 0.000 0.900 304 N CB 2.132 40.402 38.487 -0.361 0.000 1.484 304 N HN 0.275 nan 8.380 nan 0.000 0.526 305 P HA -0.105 nan 4.420 nan 0.000 0.221 305 P C 0.242 177.488 177.300 -0.090 0.000 1.145 305 P CA 1.250 64.205 63.100 -0.241 0.000 0.795 305 P CB 0.613 32.270 31.700 -0.071 0.000 0.775 306 E N -0.418 119.707 120.200 -0.125 0.000 2.474 306 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 306 E C 1.157 177.737 176.600 -0.034 0.000 1.041 306 E CA 0.045 56.414 56.400 -0.052 0.000 0.874 306 E CB -0.070 29.597 29.700 -0.055 0.000 0.914 306 E HN 0.174 nan 8.360 nan 0.000 0.498 307 A N 1.676 124.454 122.820 -0.070 0.000 3.051 307 A HA 0.461 4.781 4.320 -0.000 0.000 0.257 307 A C 0.957 178.555 177.584 0.023 0.000 1.785 307 A CA 0.625 52.638 52.037 -0.041 0.000 1.420 307 A CB -1.102 17.840 19.000 -0.096 0.000 1.063 307 A HN 0.174 nan 8.150 nan 0.000 0.630 308 G N 0.005 108.856 108.800 0.085 0.000 2.796 308 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 308 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 308 G C 0.315 175.376 174.900 0.268 0.000 1.381 308 G CA 0.077 45.291 45.100 0.189 0.000 0.867 308 G HN 1.598 nan 8.290 nan 0.000 0.552 309 F N -1.783 118.255 119.950 0.147 0.000 2.494 309 F HA 0.328 4.855 4.527 -0.000 0.000 0.298 309 F C 1.897 177.961 175.800 0.440 0.000 1.106 309 F CA 1.331 59.478 58.000 0.245 0.000 1.452 309 F CB -0.298 38.823 39.000 0.202 0.000 1.085 309 F HN 0.276 nan 8.300 nan 0.000 0.569 310 L N 0.471 121.566 121.223 -0.214 0.000 2.640 310 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 310 L C 0.768 177.576 176.870 -0.103 0.000 1.123 310 L CA 0.147 54.789 54.840 -0.330 0.000 0.900 310 L CB -1.206 40.463 42.059 -0.650 0.000 1.146 310 L HN 0.277 nan 8.230 nan 0.000 0.484 311 Q N -0.187 119.667 119.800 0.091 0.000 2.435 311 Q HA -0.226 4.114 4.340 -0.000 0.000 0.312 311 Q C 0.174 176.153 176.000 -0.034 0.000 1.333 311 Q CA 0.820 56.672 55.803 0.082 0.000 0.883 311 Q CB -1.645 27.305 28.738 0.354 0.000 1.170 311 Q HN 0.308 nan 8.270 nan 0.000 0.443 312 S N 0.088 115.728 115.700 -0.100 0.000 2.733 312 S HA 0.332 4.802 4.470 -0.000 0.000 0.307 312 S C -0.796 173.736 174.600 -0.114 0.000 1.127 312 S CA -0.717 57.413 58.200 -0.116 0.000 1.097 312 S CB 1.319 64.417 63.200 -0.170 0.000 1.003 312 S HN 0.345 nan 8.310 nan 0.000 0.477 313 E N 3.325 123.455 120.200 -0.117 0.000 2.227 313 E HA 0.218 4.568 4.350 -0.000 0.000 0.282 313 E C -0.500 176.039 176.600 -0.102 0.000 1.015 313 E CA -0.366 55.969 56.400 -0.109 0.000 0.823 313 E CB 0.789 30.410 29.700 -0.132 0.000 1.081 313 E HN 0.690 nan 8.360 nan 0.000 0.396 314 E N 5.005 125.153 120.200 -0.086 0.000 2.200 314 E HA 0.177 4.527 4.350 -0.000 0.000 0.283 314 E C -0.425 176.130 176.600 -0.075 0.000 1.015 314 E CA -0.770 55.585 56.400 -0.076 0.000 0.819 314 E CB 0.711 30.373 29.700 -0.062 0.000 1.081 314 E HN 0.441 nan 8.360 nan 0.000 0.397 315 I N 3.804 124.326 120.570 -0.079 0.000 2.428 315 I HA 0.086 4.256 4.170 -0.000 0.000 0.289 315 I C 0.477 176.577 176.117 -0.030 0.000 1.019 315 I CA -0.225 61.016 61.300 -0.099 0.000 1.351 315 I CB 0.850 38.751 38.000 -0.166 0.000 1.412 315 I HN 0.598 nan 8.210 nan 0.000 0.513 316 N N 6.204 124.889 118.700 -0.024 0.000 2.482 316 N HA 0.101 4.841 4.740 -0.000 0.000 0.242 316 N C 0.797 176.325 175.510 0.031 0.000 1.100 316 N CA -0.527 52.532 53.050 0.014 0.000 0.946 316 N CB 0.591 39.086 38.487 0.014 0.000 1.227 316 N HN 0.424 nan 8.380 nan 0.000 0.508 317 M N 2.283 121.916 119.600 0.056 0.000 2.659 317 M HA 0.086 4.566 4.480 -0.000 0.000 0.243 317 M C 1.480 177.822 176.300 0.070 0.000 1.111 317 M CA 0.437 55.785 55.300 0.080 0.000 1.070 317 M CB -0.980 31.677 32.600 0.095 0.000 1.525 317 M HN 0.827 nan 8.290 nan 0.000 0.517 318 G N 0.782 109.618 108.800 0.060 0.000 2.176 318 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 318 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 318 G C 0.266 175.202 174.900 0.059 0.000 0.979 318 G CA -0.186 44.947 45.100 0.054 0.000 0.641 318 G HN 0.425 nan 8.290 nan 0.000 0.530 319 L N 0.949 122.215 121.223 0.070 0.000 2.467 319 L HA 0.281 4.621 4.340 -0.000 0.000 0.270 319 L C -1.338 175.581 176.870 0.082 0.000 1.205 319 L CA -1.385 53.502 54.840 0.078 0.000 0.828 319 L CB 0.055 42.171 42.059 0.095 0.000 1.101 319 L HN -0.035 nan 8.230 nan 0.000 0.479 320 P HA 0.109 nan 4.420 nan 0.000 0.271 320 P C -0.822 176.541 177.300 0.105 0.000 1.218 320 P CA -0.198 62.949 63.100 0.078 0.000 0.780 320 P CB 0.962 32.705 31.700 0.072 0.000 0.901 321 V N -0.833 119.135 119.914 0.090 0.000 3.113 321 V HA 0.765 4.885 4.120 -0.000 0.000 0.316 321 V C 0.201 176.330 176.094 0.058 0.000 1.125 321 V CA -0.776 61.588 62.300 0.107 0.000 1.026 321 V CB 1.340 33.224 31.823 0.101 0.000 1.080 321 V HN 0.637 nan 8.190 nan 0.000 0.444 322 T N -1.594 112.980 114.554 0.034 0.000 2.770 322 T HA 0.250 4.599 4.350 -0.000 0.000 0.281 322 T C 0.547 175.150 174.700 -0.162 0.000 0.981 322 T CA 0.179 62.224 62.100 -0.092 0.000 0.955 322 T CB 0.444 69.188 68.868 -0.206 0.000 1.060 322 T HN 0.718 nan 8.240 nan 0.000 0.531 323 D N -0.433 119.829 120.400 -0.230 0.000 2.350 323 D HA 0.008 4.647 4.640 -0.000 0.000 0.216 323 D C 1.403 177.546 176.300 -0.261 0.000 0.968 323 D CA 0.506 54.379 54.000 -0.212 0.000 0.894 323 D CB -0.147 40.534 40.800 -0.198 0.000 0.909 323 D HN 0.568 nan 8.370 nan 0.000 0.520 324 I N -0.966 119.356 120.570 -0.412 0.000 3.883 324 I HA 0.098 4.268 4.170 -0.000 0.000 0.326 324 I C 1.027 176.943 176.117 -0.334 0.000 1.283 324 I CA 0.429 61.450 61.300 -0.465 0.000 1.161 324 I CB 0.272 37.783 38.000 -0.814 0.000 1.012 324 I HN 0.094 nan 8.210 nan 0.000 0.421 325 G N 0.165 108.846 108.800 -0.199 0.000 2.144 325 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 325 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 325 G C -0.391 174.671 174.900 0.271 0.000 0.988 325 G CA -0.377 44.746 45.100 0.038 0.000 0.659 325 G HN 0.219 nan 8.290 nan 0.000 0.522 326 W N 1.623 122.947 121.300 0.040 0.000 2.338 326 W HA 0.548 5.208 4.660 -0.000 0.000 0.307 326 W C -1.822 174.755 176.519 0.098 0.000 1.167 326 W CA -3.387 53.999 57.345 0.068 0.000 1.208 326 W CB 0.434 29.945 29.460 0.085 0.000 1.228 326 W HN 0.029 nan 8.180 nan 0.000 0.499 327 P HA 0.085 nan 4.420 nan 0.000 0.275 327 P C -0.473 177.010 177.300 0.305 0.000 1.227 327 P CA -0.045 63.202 63.100 0.244 0.000 0.781 327 P CB 1.864 33.671 31.700 0.178 0.000 0.906 328 V N 1.400 121.492 119.914 0.296 0.000 2.370 328 V HA 0.478 4.598 4.120 -0.000 0.000 0.279 328 V C -0.361 175.879 176.094 0.242 0.000 1.029 328 V CA -0.304 62.215 62.300 0.365 0.000 0.870 328 V CB 0.561 32.653 31.823 0.448 0.000 0.984 328 V HN 0.687 nan 8.190 nan 0.000 0.451 329 E N 3.810 124.166 120.200 0.260 0.000 2.649 329 E HA 0.265 4.615 4.350 -0.000 0.000 0.310 329 E C 0.670 177.376 176.600 0.177 0.000 1.036 329 E CA 0.367 56.867 56.400 0.168 0.000 0.772 329 E CB 1.468 31.277 29.700 0.183 0.000 1.513 329 E HN 0.974 nan 8.360 nan 0.000 0.384 330 S N 3.924 119.564 115.700 -0.101 0.000 2.447 330 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 330 S C 1.830 176.329 174.600 -0.169 0.000 1.006 330 S CA 0.846 58.821 58.200 -0.376 0.000 0.957 330 S CB -0.327 62.295 63.200 -0.963 0.000 0.773 330 S HN 0.676 nan 8.310 nan 0.000 0.507 331 R N 1.637 122.092 120.500 -0.075 0.000 2.154 331 R HA -0.056 4.284 4.340 -0.000 0.000 0.248 331 R C 2.315 178.587 176.300 -0.045 0.000 1.155 331 R CA 1.587 57.665 56.100 -0.037 0.000 0.979 331 R CB -1.708 28.598 30.300 0.010 0.000 0.869 331 R HN 0.437 nan 8.270 nan 0.000 0.452 332 G N 1.965 110.776 108.800 0.019 0.000 2.469 332 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 332 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 332 G C 1.468 176.029 174.900 -0.564 0.000 1.136 332 G CA 0.769 45.838 45.100 -0.052 0.000 0.759 332 G HN 0.266 nan 8.290 nan 0.000 0.562 333 L N -1.048 119.674 121.223 -0.835 0.000 2.056 333 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 333 L C 2.572 179.217 176.870 -0.376 0.000 1.078 333 L CA 1.593 55.919 54.840 -0.856 0.000 0.749 333 L CB -0.328 41.386 42.059 -0.576 0.000 0.901 333 L HN 0.380 nan 8.230 nan 0.000 0.433 334 Y N 1.045 121.143 120.300 -0.337 0.000 2.145 334 Y HA -0.274 4.275 4.550 -0.000 0.000 0.286 334 Y C 2.602 178.372 175.900 -0.217 0.000 1.145 334 Y CA 1.777 59.765 58.100 -0.186 0.000 1.148 334 Y CB -0.082 38.305 38.460 -0.122 0.000 0.981 334 Y HN 0.187 nan 8.280 nan 0.000 0.507 335 E N -0.342 119.629 120.200 -0.381 0.000 2.051 335 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 335 E C 2.444 178.424 176.600 -1.034 0.000 0.991 335 E CA 1.460 57.424 56.400 -0.726 0.000 0.799 335 E CB -1.055 28.030 29.700 -1.026 0.000 0.748 335 E HN 0.441 nan 8.360 nan 0.000 0.449 336 V N 1.156 120.408 119.914 -1.104 0.000 2.427 336 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 336 V C 2.367 178.301 176.094 -0.268 0.000 1.051 336 V CA 1.140 63.023 62.300 -0.695 0.000 1.048 336 V CB -0.282 31.349 31.823 -0.319 0.000 0.666 336 V HN 0.179 nan 8.190 nan 0.000 0.456 337 L N -0.822 120.226 121.223 -0.292 0.000 2.083 337 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 337 L C 2.407 179.097 176.870 -0.300 0.000 1.083 337 L CA 1.932 56.633 54.840 -0.232 0.000 0.752 337 L CB -0.611 41.300 42.059 -0.248 0.000 0.899 337 L HN 0.436 nan 8.230 nan 0.000 0.433 338 H N -2.322 116.544 119.070 -0.340 0.000 2.395 338 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 338 H C 1.918 177.146 175.328 -0.166 0.000 1.070 338 H CA 1.783 57.651 56.048 -0.300 0.000 1.356 338 H CB -0.011 29.501 29.762 -0.417 0.000 1.401 338 H HN 0.248 nan 8.280 nan 0.000 0.524 339 Y N 1.027 121.228 120.300 -0.166 0.000 2.165 339 Y HA -0.206 4.343 4.550 -0.000 0.000 0.286 339 Y C 1.765 177.616 175.900 -0.082 0.000 1.155 339 Y CA 1.335 59.390 58.100 -0.075 0.000 1.164 339 Y CB -0.379 38.074 38.460 -0.012 0.000 0.978 339 Y HN 0.109 nan 8.280 nan 0.000 0.513 340 L N 0.607 121.861 121.223 0.051 0.000 2.549 340 L HA -0.193 4.147 4.340 -0.000 0.000 0.230 340 L C 1.870 178.653 176.870 -0.146 0.000 1.162 340 L CA 0.500 55.347 54.840 0.011 0.000 0.834 340 L CB -0.504 41.640 42.059 0.142 0.000 0.947 340 L HN 0.295 nan 8.230 nan 0.000 0.452 341 Q N 0.869 120.550 119.800 -0.198 0.000 2.500 341 Q HA -0.150 4.190 4.340 -0.000 0.000 0.213 341 Q C 1.936 177.772 176.000 -0.274 0.000 0.974 341 Q CA 0.768 56.448 55.803 -0.204 0.000 0.918 341 Q CB -0.206 28.423 28.738 -0.181 0.000 0.980 341 Q HN 0.655 nan 8.270 nan 0.000 0.505 342 K N -1.029 119.099 120.400 -0.454 0.000 2.362 342 K HA -0.125 4.195 4.320 -0.000 0.000 0.200 342 K C 0.460 176.692 176.600 -0.613 0.000 1.046 342 K CA 0.999 56.942 56.287 -0.574 0.000 0.952 342 K CB -0.100 31.913 32.500 -0.812 0.000 0.753 342 K HN 0.138 nan 8.250 nan 0.000 0.466 343 Y N 1.183 121.336 120.300 -0.245 0.000 2.485 343 Y HA 0.309 4.859 4.550 -0.000 0.000 0.260 343 Y C 0.979 176.698 175.900 -0.302 0.000 1.173 343 Y CA 0.049 57.942 58.100 -0.344 0.000 1.252 343 Y CB 0.651 38.698 38.460 -0.688 0.000 1.123 343 Y HN 0.360 nan 8.280 nan 0.000 0.524 344 G N 0.907 109.638 108.800 -0.114 0.000 2.663 344 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.686 344 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.686 344 G C -0.712 174.150 174.900 -0.064 0.000 1.288 344 G CA -0.913 44.147 45.100 -0.066 0.000 0.836 344 G HN 0.176 nan 8.290 nan 0.000 0.584 345 N N 0.850 119.534 118.700 -0.028 0.000 3.178 345 N HA 0.244 4.984 4.740 -0.000 0.000 0.300 345 N C 1.170 176.751 175.510 0.119 0.000 1.242 345 N CA 0.011 53.047 53.050 -0.024 0.000 1.192 345 N CB -0.860 37.574 38.487 -0.089 0.000 1.463 345 N HN 0.784 nan 8.380 nan 0.000 0.539 346 I N -2.064 118.545 120.570 0.064 0.000 2.882 346 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 346 I C -0.127 176.078 176.117 0.148 0.000 1.139 346 I CA -0.661 60.708 61.300 0.114 0.000 1.379 346 I CB 0.565 38.607 38.000 0.070 0.000 1.410 346 I HN -0.038 nan 8.210 nan 0.000 0.594 347 D N 4.771 125.265 120.400 0.157 0.000 2.383 347 D HA 0.486 5.126 4.640 -0.000 0.000 0.252 347 D C -0.261 176.126 176.300 0.145 0.000 1.166 347 D CA 0.438 54.514 54.000 0.127 0.000 0.879 347 D CB 0.968 41.858 40.800 0.151 0.000 1.164 347 D HN 0.382 nan 8.370 nan 0.000 0.462 348 I N 2.403 122.996 120.570 0.039 0.000 2.545 348 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 348 I C -0.962 175.126 176.117 -0.048 0.000 1.040 348 I CA -0.985 60.367 61.300 0.088 0.000 1.068 348 I CB 1.447 39.488 38.000 0.069 0.000 1.251 348 I HN 0.170 nan 8.210 nan 0.000 0.424 349 Y N 5.193 125.538 120.300 0.076 0.000 2.376 349 Y HA 0.431 4.981 4.550 -0.000 0.000 0.340 349 Y C 0.051 175.949 175.900 -0.002 0.000 0.965 349 Y CA -1.008 57.093 58.100 0.003 0.000 1.078 349 Y CB 1.742 40.174 38.460 -0.047 0.000 1.193 349 Y HN 0.248 nan 8.280 nan 0.000 0.452 350 I N 3.794 124.439 120.570 0.124 0.000 2.311 350 I HA 0.028 4.198 4.170 -0.000 0.000 0.297 350 I C 1.239 177.341 176.117 -0.025 0.000 1.131 350 I CA 0.064 61.423 61.300 0.099 0.000 1.289 350 I CB -0.117 38.007 38.000 0.207 0.000 1.446 350 I HN 0.783 nan 8.210 nan 0.000 0.524 351 T N 2.247 116.787 114.554 -0.023 0.000 3.055 351 T HA 0.109 4.459 4.350 -0.000 0.000 0.265 351 T C 0.592 175.270 174.700 -0.037 0.000 1.111 351 T CA 0.485 62.526 62.100 -0.098 0.000 1.118 351 T CB 0.180 69.000 68.868 -0.080 0.000 0.909 351 T HN 0.578 nan 8.240 nan 0.000 0.501 352 E N 0.746 120.924 120.200 -0.036 0.000 2.321 352 E HA 0.437 4.787 4.350 -0.000 0.000 0.281 352 E C -1.454 175.030 176.600 -0.194 0.000 0.910 352 E CA -0.694 55.704 56.400 -0.003 0.000 0.770 352 E CB 1.720 31.436 29.700 0.027 0.000 1.225 352 E HN 0.224 nan 8.360 nan 0.000 0.417 353 N N 2.077 120.688 118.700 -0.149 0.000 2.600 353 N HA 0.465 5.204 4.740 -0.000 0.000 0.272 353 N C -1.359 174.265 175.510 0.190 0.000 1.095 353 N CA -0.181 52.800 53.050 -0.115 0.000 0.993 353 N CB 1.881 40.460 38.487 0.155 0.000 1.603 353 N HN 0.657 nan 8.380 nan 0.000 0.526 354 G N 1.043 110.020 108.800 0.295 0.000 2.489 354 G HA2 0.781 4.741 3.960 -0.000 0.000 0.305 354 G HA3 0.781 4.741 3.960 -0.000 0.000 0.305 354 G C -2.065 172.829 174.900 -0.010 0.000 1.311 354 G CA -0.120 45.182 45.100 0.337 0.000 0.813 354 G HN 0.681 nan 8.290 nan 0.000 0.480 355 A N -1.599 121.089 122.820 -0.219 0.000 2.572 355 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 355 A C -0.637 176.408 177.584 -0.898 0.000 1.072 355 A CA -0.120 51.548 52.037 -0.616 0.000 0.691 355 A CB 1.343 19.789 19.000 -0.924 0.000 1.291 355 A HN 2.042 nan 8.150 nan 0.000 0.404 356 C N 3.894 122.428 119.300 -1.276 0.000 2.289 356 C HA 0.650 5.110 4.460 -0.000 0.000 0.340 356 C C -0.686 173.950 174.990 -0.591 0.000 1.152 356 C CA -0.336 57.924 59.018 -1.263 0.000 1.650 356 C CB -2.185 24.785 27.740 -1.282 0.000 2.203 356 C HN 0.464 nan 8.230 nan 0.000 0.511 357 I N 7.514 127.846 120.570 -0.397 0.000 2.439 357 I HA 0.285 4.454 4.170 -0.000 0.000 0.283 357 I C 0.345 176.375 176.117 -0.145 0.000 1.023 357 I CA -0.080 61.090 61.300 -0.217 0.000 1.100 357 I CB 1.293 39.202 38.000 -0.151 0.000 1.238 357 I HN 0.611 nan 8.210 nan 0.000 0.445 358 N N 3.491 122.123 118.700 -0.113 0.000 2.421 358 N HA -0.008 4.731 4.740 -0.000 0.000 0.201 358 N C -0.122 175.388 175.510 0.001 0.000 1.198 358 N CA 0.106 53.127 53.050 -0.048 0.000 0.838 358 N CB 0.048 38.504 38.487 -0.050 0.000 1.011 358 N HN 0.473 nan 8.380 nan 0.000 0.463 359 D N 1.498 121.893 120.400 -0.008 0.000 2.472 359 D HA 0.004 4.644 4.640 -0.000 0.000 0.237 359 D C 0.819 177.133 176.300 0.023 0.000 1.141 359 D CA 0.850 54.849 54.000 -0.001 0.000 0.875 359 D CB 1.338 42.130 40.800 -0.015 0.000 1.192 359 D HN 0.172 nan 8.370 nan 0.000 0.450 360 E N 0.151 120.340 120.200 -0.018 0.000 2.390 360 E HA 0.350 4.699 4.350 -0.000 0.000 0.249 360 E C -0.386 176.080 176.600 -0.224 0.000 0.981 360 E CA -1.025 55.317 56.400 -0.096 0.000 0.860 360 E CB 1.265 30.955 29.700 -0.017 0.000 1.278 360 E HN 0.059 nan 8.360 nan 0.000 0.416 361 V N 1.630 121.310 119.914 -0.390 0.000 2.446 361 V HA 0.103 4.223 4.120 -0.000 0.000 0.276 361 V C -0.080 175.926 176.094 -0.146 0.000 1.030 361 V CA -0.028 62.097 62.300 -0.292 0.000 1.033 361 V CB 0.514 32.133 31.823 -0.339 0.000 0.993 361 V HN 0.260 nan 8.190 nan 0.000 0.477 362 V N 5.462 125.316 119.914 -0.101 0.000 2.525 362 V HA 0.478 4.597 4.120 -0.000 0.000 0.299 362 V C 0.244 176.306 176.094 -0.053 0.000 1.034 362 V CA -0.909 61.353 62.300 -0.063 0.000 0.863 362 V CB 1.625 33.421 31.823 -0.046 0.000 0.999 362 V HN 0.961 nan 8.190 nan 0.000 0.423 363 N N 3.848 122.520 118.700 -0.045 0.000 2.740 363 N HA -0.207 4.532 4.740 -0.000 0.000 0.248 363 N C 1.162 176.647 175.510 -0.043 0.000 1.062 363 N CA 1.486 54.513 53.050 -0.038 0.000 0.704 363 N CB -1.010 37.459 38.487 -0.030 0.000 0.968 363 N HN 1.615 nan 8.380 nan 0.000 0.547 364 G N -0.909 107.859 108.800 -0.053 0.000 2.162 364 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 364 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 364 G C 0.012 174.880 174.900 -0.052 0.000 0.976 364 G CA 1.327 46.395 45.100 -0.053 0.000 0.655 364 G HN 0.924 nan 8.290 nan 0.000 0.533 365 K N -1.638 118.728 120.400 -0.056 0.000 2.533 365 K HA 0.758 5.078 4.320 -0.000 0.000 0.272 365 K C -1.088 175.477 176.600 -0.059 0.000 0.985 365 K CA -1.097 55.169 56.287 -0.035 0.000 0.876 365 K CB 2.189 34.686 32.500 -0.004 0.000 1.452 365 K HN 0.293 nan 8.250 nan 0.000 0.439 366 V N 2.016 121.910 119.914 -0.034 0.000 2.313 366 V HA 0.157 4.277 4.120 -0.000 0.000 0.278 366 V C -0.422 175.676 176.094 0.005 0.000 1.017 366 V CA -0.502 61.770 62.300 -0.046 0.000 0.823 366 V CB 0.762 32.553 31.823 -0.053 0.000 1.010 366 V HN 0.774 nan 8.190 nan 0.000 0.443 367 Q N 3.769 123.566 119.800 -0.005 0.000 3.254 367 Q HA 0.092 4.432 4.340 -0.000 0.000 0.315 367 Q C 0.461 176.461 176.000 0.000 0.000 1.405 367 Q CA -0.209 55.598 55.803 0.007 0.000 0.966 367 Q CB -0.256 28.480 28.738 -0.003 0.000 1.706 367 Q HN 0.845 nan 8.270 nan 0.000 0.525 368 D N -0.376 120.029 120.400 0.008 0.000 2.801 368 D HA -0.045 4.595 4.640 -0.000 0.000 0.232 368 D C -0.277 176.006 176.300 -0.028 0.000 1.128 368 D CA -0.138 53.857 54.000 -0.009 0.000 1.003 368 D CB 0.401 41.200 40.800 -0.001 0.000 1.110 368 D HN 0.218 nan 8.370 nan 0.000 0.477 369 D N 1.039 121.419 120.400 -0.033 0.000 2.182 369 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 369 D C 1.713 177.970 176.300 -0.071 0.000 0.986 369 D CA 0.849 54.813 54.000 -0.059 0.000 0.847 369 D CB 0.102 40.878 40.800 -0.039 0.000 0.942 369 D HN 0.409 nan 8.370 nan 0.000 0.467 370 R N 0.185 120.661 120.500 -0.041 0.000 2.189 370 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 370 R C 2.279 178.578 176.300 -0.002 0.000 1.092 370 R CA 0.643 56.733 56.100 -0.016 0.000 0.989 370 R CB -0.009 30.284 30.300 -0.011 0.000 0.876 370 R HN 0.074 nan 8.270 nan 0.000 0.457 371 R N 0.953 121.430 120.500 -0.037 0.000 2.075 371 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 371 R C 1.907 178.170 176.300 -0.062 0.000 1.114 371 R CA 1.039 57.127 56.100 -0.020 0.000 0.972 371 R CB -0.111 30.170 30.300 -0.031 0.000 0.869 371 R HN 0.116 nan 8.270 nan 0.000 0.437 372 I N 0.482 120.922 120.570 -0.218 0.000 2.226 372 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 372 I C 2.463 178.263 176.117 -0.528 0.000 1.100 372 I CA 1.485 62.408 61.300 -0.628 0.000 1.374 372 I CB -0.399 37.175 38.000 -0.710 0.000 1.057 372 I HN 0.315 nan 8.210 nan 0.000 0.413 373 S N 0.267 115.829 115.700 -0.230 0.000 2.348 373 S HA -0.281 4.189 4.470 -0.000 0.000 0.221 373 S C 2.193 176.808 174.600 0.024 0.000 1.033 373 S CA 1.504 59.644 58.200 -0.100 0.000 1.010 373 S CB -0.521 62.663 63.200 -0.027 0.000 0.891 373 S HN 0.480 nan 8.310 nan 0.000 0.442 374 Y N 1.756 122.061 120.300 0.009 0.000 2.081 374 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 374 Y C 2.310 178.376 175.900 0.276 0.000 1.163 374 Y CA 2.360 60.560 58.100 0.167 0.000 1.135 374 Y CB -0.486 38.055 38.460 0.134 0.000 0.970 374 Y HN 0.294 nan 8.280 nan 0.000 0.498 375 M N -0.302 119.524 119.600 0.376 0.000 2.117 375 M HA -0.299 4.181 4.480 -0.000 0.000 0.262 375 M C 2.356 178.834 176.300 0.297 0.000 1.065 375 M CA 1.934 57.466 55.300 0.386 0.000 1.114 375 M CB -0.560 32.272 32.600 0.387 0.000 1.361 375 M HN 0.393 nan 8.290 nan 0.000 0.408 376 Q N 0.291 120.164 119.800 0.122 0.000 2.030 376 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 376 Q C 2.065 178.092 176.000 0.045 0.000 0.986 376 Q CA 1.776 57.678 55.803 0.165 0.000 0.843 376 Q CB -0.105 28.655 28.738 0.036 0.000 0.904 376 Q HN 0.584 nan 8.270 nan 0.000 0.420 377 Q N -0.948 118.839 119.800 -0.023 0.000 2.096 377 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 377 Q C 1.772 177.622 176.000 -0.250 0.000 0.982 377 Q CA 1.657 57.365 55.803 -0.159 0.000 0.850 377 Q CB -0.105 28.503 28.738 -0.218 0.000 0.901 377 Q HN 0.542 nan 8.270 nan 0.000 0.422 378 H N -0.156 118.865 119.070 -0.082 0.000 2.403 378 H HA 0.006 4.562 4.556 -0.000 0.000 0.298 378 H C 1.868 177.211 175.328 0.026 0.000 1.059 378 H CA 0.896 56.939 56.048 -0.010 0.000 1.363 378 H CB 0.047 29.850 29.762 0.068 0.000 1.410 378 H HN 0.102 nan 8.280 nan 0.000 0.528 379 L N -0.322 120.965 121.223 0.106 0.000 2.201 379 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 379 L C 2.068 178.998 176.870 0.101 0.000 1.105 379 L CA 0.442 55.340 54.840 0.097 0.000 0.775 379 L CB -0.228 41.907 42.059 0.127 0.000 0.913 379 L HN 0.187 nan 8.230 nan 0.000 0.440 380 V N -0.606 119.221 119.914 -0.144 0.000 2.295 380 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 380 V C 2.545 178.537 176.094 -0.169 0.000 1.049 380 V CA 1.472 63.507 62.300 -0.441 0.000 1.024 380 V CB -0.418 31.054 31.823 -0.584 0.000 0.648 380 V HN 0.479 nan 8.190 nan 0.000 0.447 381 Q N -0.426 119.316 119.800 -0.095 0.000 2.124 381 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 381 Q C 2.343 178.401 176.000 0.096 0.000 0.977 381 Q CA 1.451 57.248 55.803 -0.010 0.000 0.850 381 Q CB -0.712 28.002 28.738 -0.041 0.000 0.901 381 Q HN 0.564 nan 8.270 nan 0.000 0.429 382 V N 0.907 120.899 119.914 0.131 0.000 2.307 382 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 382 V C 2.454 178.621 176.094 0.122 0.000 1.045 382 V CA 1.918 64.331 62.300 0.189 0.000 1.024 382 V CB -0.812 31.192 31.823 0.301 0.000 0.651 382 V HN 0.482 nan 8.190 nan 0.000 0.449 383 H N 0.702 119.734 119.070 -0.063 0.000 2.352 383 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 383 H C 2.547 177.842 175.328 -0.055 0.000 1.097 383 H CA 2.275 58.125 56.048 -0.330 0.000 1.311 383 H CB 0.032 29.477 29.762 -0.530 0.000 1.377 383 H HN 0.291 nan 8.280 nan 0.000 0.504 384 R N 0.028 120.597 120.500 0.115 0.000 2.080 384 R HA -0.132 4.207 4.340 -0.000 0.000 0.236 384 R C 2.658 179.076 176.300 0.198 0.000 1.137 384 R CA 2.589 58.788 56.100 0.165 0.000 0.943 384 R CB -0.365 30.003 30.300 0.113 0.000 0.846 384 R HN 0.541 nan 8.270 nan 0.000 0.431 385 T N -1.023 113.642 114.554 0.186 0.000 2.788 385 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 385 T C 2.024 176.698 174.700 -0.044 0.000 1.044 385 T CA 1.399 63.535 62.100 0.060 0.000 1.139 385 T CB -0.413 68.423 68.868 -0.053 0.000 0.867 385 T HN 0.229 nan 8.240 nan 0.000 0.454 386 I N 0.939 121.479 120.570 -0.050 0.000 2.208 386 I HA -0.178 3.991 4.170 -0.000 0.000 0.245 386 I C 2.498 178.495 176.117 -0.199 0.000 1.097 386 I CA 1.597 62.830 61.300 -0.112 0.000 1.363 386 I CB -0.453 37.472 38.000 -0.126 0.000 1.051 386 I HN 0.287 nan 8.210 nan 0.000 0.413 387 H N -0.253 118.668 119.070 -0.249 0.000 2.547 387 H HA -0.055 4.501 4.556 -0.000 0.000 0.272 387 H C 1.199 176.486 175.328 -0.068 0.000 0.989 387 H CA 0.704 56.642 56.048 -0.183 0.000 1.214 387 H CB -0.216 29.405 29.762 -0.234 0.000 1.389 387 H HN 0.174 nan 8.280 nan 0.000 0.577 388 D N -0.941 119.476 120.400 0.027 0.000 2.340 388 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 388 D C 1.432 177.695 176.300 -0.063 0.000 1.039 388 D CA 0.775 54.808 54.000 0.054 0.000 0.866 388 D CB 0.212 41.131 40.800 0.197 0.000 0.913 388 D HN 0.535 nan 8.370 nan 0.000 0.523 389 G N 0.478 109.190 108.800 -0.146 0.000 2.157 389 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 389 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 389 G C 0.365 175.062 174.900 -0.338 0.000 0.979 389 G CA -0.046 44.928 45.100 -0.210 0.000 0.650 389 G HN 0.319 nan 8.290 nan 0.000 0.529 390 L N 0.898 121.934 121.223 -0.312 0.000 2.417 390 L HA 0.337 4.677 4.340 -0.000 0.000 0.268 390 L C 0.793 177.490 176.870 -0.289 0.000 1.158 390 L CA -0.810 53.808 54.840 -0.371 0.000 0.819 390 L CB 0.429 42.285 42.059 -0.338 0.000 1.112 390 L HN 0.078 nan 8.230 nan 0.000 0.458 391 H N 2.308 121.325 119.070 -0.088 0.000 2.768 391 H HA 0.155 4.711 4.556 -0.000 0.000 0.228 391 H C -0.407 174.871 175.328 -0.084 0.000 1.812 391 H CA -0.208 55.798 56.048 -0.069 0.000 1.273 391 H CB -0.372 29.360 29.762 -0.051 0.000 1.631 391 H HN 0.154 nan 8.280 nan 0.000 0.526 392 V N 2.724 122.659 119.914 0.034 0.000 2.405 392 V HA 0.015 4.135 4.120 -0.000 0.000 0.264 392 V C 1.331 177.443 176.094 0.030 0.000 1.048 392 V CA -0.277 62.038 62.300 0.024 0.000 0.966 392 V CB 1.184 33.063 31.823 0.094 0.000 1.015 392 V HN 0.373 nan 8.190 nan 0.000 0.477 393 K N 3.302 123.522 120.400 -0.300 0.000 2.323 393 K HA 0.295 4.615 4.320 -0.000 0.000 0.197 393 K C 0.775 176.911 176.600 -0.773 0.000 1.043 393 K CA 0.634 56.600 56.287 -0.534 0.000 0.997 393 K CB 0.909 32.776 32.500 -1.056 0.000 0.807 393 K HN 0.806 nan 8.250 nan 0.000 0.497 394 G N -0.206 108.138 108.800 -0.760 0.000 2.559 394 G HA2 0.392 4.352 3.960 -0.000 0.000 0.291 394 G HA3 0.392 4.352 3.960 -0.000 0.000 0.291 394 G C -2.258 172.423 174.900 -0.364 0.000 1.424 394 G CA -0.638 43.840 45.100 -1.035 0.000 0.786 394 G HN 0.018 nan 8.290 nan 0.000 0.485 395 Y N -0.028 120.019 120.300 -0.421 0.000 2.433 395 Y HA 0.758 5.308 4.550 -0.000 0.000 0.337 395 Y C -0.943 175.044 175.900 0.144 0.000 1.026 395 Y CA -1.036 57.084 58.100 0.035 0.000 1.037 395 Y CB 2.115 40.735 38.460 0.267 0.000 1.245 395 Y HN 0.521 nan 8.280 nan 0.000 0.443 396 M N 5.993 125.410 119.600 -0.304 0.000 2.134 396 M HA 0.610 5.089 4.480 -0.000 0.000 0.310 396 M C -0.442 175.659 176.300 -0.332 0.000 0.966 396 M CA -0.717 54.483 55.300 -0.166 0.000 0.922 396 M CB 1.819 34.334 32.600 -0.142 0.000 1.537 396 M HN 0.818 nan 8.290 nan 0.000 0.424 397 A N 3.963 126.700 122.820 -0.138 0.000 2.492 397 A HA 0.029 4.349 4.320 -0.000 0.000 0.254 397 A C -0.615 176.977 177.584 0.012 0.000 1.091 397 A CA -0.223 51.745 52.037 -0.116 0.000 0.768 397 A CB 0.142 19.032 19.000 -0.183 0.000 1.028 397 A HN 0.963 nan 8.150 nan 0.000 0.498 398 W N 3.533 124.828 121.300 -0.008 0.000 2.529 398 W HA 0.340 5.000 4.660 -0.000 0.000 0.319 398 W C -0.436 176.171 176.519 0.148 0.000 1.362 398 W CA 0.672 58.073 57.345 0.094 0.000 1.348 398 W CB 0.202 29.792 29.460 0.216 0.000 1.403 398 W HN 0.879 nan 8.180 nan 0.000 0.519 399 S N 4.324 119.343 115.700 -1.135 0.000 3.027 399 S HA -0.260 4.210 4.470 -0.000 0.000 0.809 399 S C 0.312 174.695 174.600 -0.362 0.000 0.729 399 S CA 0.066 57.679 58.200 -0.979 0.000 1.515 399 S CB -1.048 61.564 63.200 -0.980 0.000 1.062 399 S HN 0.713 nan 8.310 nan 0.000 0.682 400 L N 4.972 126.047 121.223 -0.248 0.000 2.056 400 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 400 L C 0.480 177.311 176.870 -0.065 0.000 1.078 400 L CA 2.000 56.802 54.840 -0.064 0.000 0.749 400 L CB 0.021 42.087 42.059 0.012 0.000 0.901 400 L HN 0.676 nan 8.230 nan 0.000 0.433 401 L N -0.659 120.498 121.223 -0.110 0.000 2.341 401 L HA 0.400 4.740 4.340 -0.000 0.000 0.267 401 L C -0.617 176.221 176.870 -0.053 0.000 1.009 401 L CA -1.196 53.601 54.840 -0.072 0.000 0.819 401 L CB 1.323 43.358 42.059 -0.041 0.000 1.323 401 L HN -0.181 nan 8.230 nan 0.000 0.425 402 D N 1.487 121.878 120.400 -0.016 0.000 2.399 402 D HA 0.250 4.890 4.640 -0.000 0.000 0.241 402 D C -0.568 175.896 176.300 0.274 0.000 1.133 402 D CA 0.367 54.429 54.000 0.103 0.000 0.890 402 D CB 0.945 41.775 40.800 0.049 0.000 1.201 402 D HN 0.634 nan 8.370 nan 0.000 0.432 403 N N -0.627 118.235 118.700 0.271 0.000 3.439 403 N HA 0.259 4.999 4.740 -0.000 0.000 0.313 403 N C -1.291 174.177 175.510 -0.070 0.000 1.598 403 N CA -0.888 52.290 53.050 0.214 0.000 0.830 403 N CB 0.185 38.679 38.487 0.012 0.000 1.849 403 N HN 0.213 nan 8.380 nan 0.000 0.598 404 F N 1.018 120.675 119.950 -0.489 0.000 2.468 404 F HA 0.309 4.836 4.527 -0.000 0.000 0.356 404 F C 0.625 175.942 175.800 -0.806 0.000 1.167 404 F CA -0.475 56.892 58.000 -1.055 0.000 1.135 404 F CB 0.284 38.672 39.000 -1.021 0.000 1.197 404 F HN 0.529 nan 8.300 nan 0.000 0.569 405 E N 7.332 126.927 120.200 -1.009 0.000 2.676 405 E HA 0.108 4.458 4.350 -0.000 0.000 0.318 405 E C -0.122 176.038 176.600 -0.733 0.000 1.514 405 E CA 0.067 56.037 56.400 -0.717 0.000 1.667 405 E CB -0.743 28.819 29.700 -0.231 0.000 1.336 405 E HN 0.735 nan 8.360 nan 0.000 0.492 406 W N 0.524 121.202 121.300 -1.038 0.000 2.047 406 W HA -0.472 4.188 4.660 -0.000 0.000 0.283 406 W C 1.858 178.182 176.519 -0.326 0.000 1.201 406 W CA 0.878 57.754 57.345 -0.781 0.000 1.140 406 W CB -1.633 27.566 29.460 -0.434 0.000 0.885 406 W HN 0.320 nan 8.180 nan 0.000 0.538 407 A N 0.091 123.218 122.820 0.512 0.000 2.178 407 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 407 A C 1.614 179.361 177.584 0.271 0.000 1.157 407 A CA 2.000 54.334 52.037 0.495 0.000 0.689 407 A CB -0.556 18.812 19.000 0.614 0.000 0.787 407 A HN 0.476 nan 8.150 nan 0.000 0.465 408 E N -0.849 119.417 120.200 0.110 0.000 2.385 408 E HA 0.240 4.590 4.350 -0.000 0.000 0.194 408 E C 1.440 178.033 176.600 -0.011 0.000 1.013 408 E CA 0.680 57.099 56.400 0.030 0.000 0.866 408 E CB -0.336 29.354 29.700 -0.017 0.000 0.832 408 E HN 0.668 nan 8.360 nan 0.000 0.500 409 G N 1.079 109.731 108.800 -0.245 0.000 2.539 409 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.256 409 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.256 409 G C 0.263 174.874 174.900 -0.481 0.000 1.233 409 G CA 0.209 45.132 45.100 -0.295 0.000 0.936 409 G HN 0.266 nan 8.290 nan 0.000 0.571 410 Y N 1.156 121.435 120.300 -0.036 0.000 2.466 410 Y HA 0.191 4.741 4.550 -0.000 0.000 0.272 410 Y C 2.439 178.337 175.900 -0.002 0.000 1.169 410 Y CA 0.699 58.701 58.100 -0.164 0.000 1.285 410 Y CB -0.019 38.168 38.460 -0.454 0.000 1.078 410 Y HN 0.441 nan 8.280 nan 0.000 0.523 411 N N 0.158 118.932 118.700 0.123 0.000 2.453 411 N HA -0.064 4.675 4.740 -0.000 0.000 0.183 411 N C -0.114 175.383 175.510 -0.022 0.000 1.041 411 N CA 0.864 53.946 53.050 0.054 0.000 0.900 411 N CB 0.079 38.492 38.487 -0.123 0.000 0.961 411 N HN -0.021 nan 8.380 nan 0.000 0.443 412 M N 1.105 120.696 119.600 -0.016 0.000 2.085 412 M HA 0.312 4.792 4.480 -0.000 0.000 0.309 412 M C -0.760 175.584 176.300 0.074 0.000 0.947 412 M CA -0.231 55.054 55.300 -0.024 0.000 0.918 412 M CB 1.678 34.268 32.600 -0.016 0.000 1.504 412 M HN -0.102 nan 8.290 nan 0.000 0.420 413 R N 2.087 122.589 120.500 0.004 0.000 2.229 413 R HA 0.430 4.770 4.340 -0.000 0.000 0.328 413 R C -0.258 176.021 176.300 -0.036 0.000 1.009 413 R CA -0.136 56.001 56.100 0.061 0.000 0.864 413 R CB 1.091 31.420 30.300 0.049 0.000 1.085 413 R HN 0.528 nan 8.270 nan 0.000 0.453 414 F N 0.195 120.139 119.950 -0.010 0.000 2.706 414 F HA 0.253 4.780 4.527 -0.000 0.000 0.313 414 F C 1.432 177.192 175.800 -0.067 0.000 1.096 414 F CA -0.322 57.676 58.000 -0.002 0.000 1.219 414 F CB 1.015 40.099 39.000 0.140 0.000 1.051 414 F HN 0.629 nan 8.300 nan 0.000 0.568 415 G N -0.129 108.718 108.800 0.079 0.000 2.537 415 G HA2 0.311 4.271 3.960 -0.000 0.000 0.273 415 G HA3 0.311 4.271 3.960 -0.000 0.000 0.273 415 G C 0.695 175.604 174.900 0.014 0.000 1.189 415 G CA -0.423 44.675 45.100 -0.004 0.000 0.881 415 G HN 0.094 nan 8.290 nan 0.000 0.535 416 M N -0.165 119.446 119.600 0.018 0.000 2.510 416 M HA 0.284 4.764 4.480 -0.000 0.000 0.256 416 M C 0.131 176.475 176.300 0.073 0.000 1.132 416 M CA 0.823 56.167 55.300 0.073 0.000 1.105 416 M CB 0.245 32.909 32.600 0.107 0.000 1.375 416 M HN 0.231 nan 8.290 nan 0.000 0.477 417 I N 0.204 120.787 120.570 0.021 0.000 2.418 417 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 417 I C -0.030 176.069 176.117 -0.030 0.000 1.008 417 I CA -0.768 60.506 61.300 -0.044 0.000 1.104 417 I CB 1.297 39.250 38.000 -0.079 0.000 1.264 417 I HN 0.065 nan 8.210 nan 0.000 0.438 418 H N 6.718 125.721 119.070 -0.113 0.000 2.683 418 H HA 0.363 4.918 4.556 -0.000 0.000 0.339 418 H C -1.401 173.809 175.328 -0.196 0.000 1.081 418 H CA 0.021 55.993 56.048 -0.126 0.000 1.432 418 H CB 1.429 31.129 29.762 -0.104 0.000 1.462 418 H HN 0.274 nan 8.280 nan 0.000 0.557 419 V N 5.941 125.385 119.914 -0.784 0.000 2.444 419 V HA 0.026 4.146 4.120 -0.000 0.000 0.294 419 V C -0.002 175.420 176.094 -1.121 0.000 1.022 419 V CA -0.898 60.942 62.300 -0.767 0.000 0.850 419 V CB 1.639 33.014 31.823 -0.746 0.000 0.992 419 V HN 0.762 nan 8.190 nan 0.000 0.426 420 D N 3.988 124.046 120.400 -0.571 0.000 2.393 420 D HA 0.229 4.869 4.640 -0.000 0.000 0.232 420 D C 0.700 176.756 176.300 -0.407 0.000 1.192 420 D CA -0.294 53.495 54.000 -0.351 0.000 0.882 420 D CB 0.822 41.593 40.800 -0.050 0.000 1.038 420 D HN 0.373 nan 8.370 nan 0.000 0.499 421 F N 2.408 122.273 119.950 -0.141 0.000 2.494 421 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 421 F C 2.270 177.985 175.800 -0.141 0.000 1.106 421 F CA 0.537 58.420 58.000 -0.194 0.000 1.452 421 F CB -0.136 38.651 39.000 -0.354 0.000 1.085 421 F HN 0.300 nan 8.300 nan 0.000 0.569 422 R N -0.635 119.875 120.500 0.016 0.000 2.127 422 R HA -0.020 4.319 4.340 -0.000 0.000 0.217 422 R C 1.985 178.278 176.300 -0.013 0.000 1.074 422 R CA 1.746 57.851 56.100 0.008 0.000 0.991 422 R CB -0.468 29.839 30.300 0.011 0.000 0.895 422 R HN 0.367 nan 8.270 nan 0.000 0.450 423 T N -3.518 111.015 114.554 -0.035 0.000 2.959 423 T HA 0.089 4.439 4.350 -0.000 0.000 0.254 423 T C 0.678 175.348 174.700 -0.050 0.000 1.003 423 T CA -0.338 61.739 62.100 -0.037 0.000 0.950 423 T CB 0.676 69.522 68.868 -0.036 0.000 1.090 423 T HN -0.056 nan 8.240 nan 0.000 0.503 424 Q N -0.103 119.647 119.800 -0.083 0.000 2.424 424 Q HA -0.121 4.218 4.340 -0.000 0.000 0.234 424 Q C -0.065 175.872 176.000 -0.105 0.000 0.748 424 Q CA 0.443 56.190 55.803 -0.094 0.000 1.286 424 Q CB -2.548 26.170 28.738 -0.033 0.000 1.494 424 Q HN 0.583 nan 8.270 nan 0.000 0.683 425 V N 1.845 121.700 119.914 -0.099 0.000 2.572 425 V HA 0.084 4.203 4.120 -0.000 0.000 0.291 425 V C 0.898 176.938 176.094 -0.091 0.000 1.039 425 V CA 0.375 62.629 62.300 -0.077 0.000 1.055 425 V CB 0.839 32.632 31.823 -0.050 0.000 0.969 425 V HN 0.100 nan 8.190 nan 0.000 0.482 426 R N 2.896 123.346 120.500 -0.084 0.000 2.312 426 R HA 0.581 4.921 4.340 -0.000 0.000 0.311 426 R C -0.272 175.985 176.300 -0.071 0.000 1.004 426 R CA -0.098 55.947 56.100 -0.091 0.000 0.902 426 R CB 1.303 31.540 30.300 -0.105 0.000 1.073 426 R HN 0.755 nan 8.270 nan 0.000 0.457 427 T N 5.537 120.066 114.554 -0.043 0.000 2.963 427 T HA 0.317 4.667 4.350 -0.000 0.000 0.328 427 T C -2.585 172.052 174.700 -0.104 0.000 1.048 427 T CA -1.593 60.472 62.100 -0.059 0.000 1.033 427 T CB 1.595 70.439 68.868 -0.039 0.000 1.010 427 T HN 0.256 nan 8.240 nan 0.000 0.469 428 P HA 0.105 nan 4.420 nan 0.000 0.261 428 P C 0.076 177.257 177.300 -0.199 0.000 1.183 428 P CA -0.040 62.754 63.100 -0.510 0.000 0.761 428 P CB 0.538 31.488 31.700 -1.248 0.000 0.785 429 K N 2.588 122.944 120.400 -0.074 0.000 2.118 429 K HA 0.119 4.438 4.320 -0.000 0.000 0.240 429 K C 1.421 178.128 176.600 0.178 0.000 1.035 429 K CA -0.513 55.812 56.287 0.063 0.000 0.899 429 K CB 0.388 32.929 32.500 0.070 0.000 1.085 429 K HN 0.366 nan 8.250 nan 0.000 0.498 430 E N 0.653 120.983 120.200 0.218 0.000 2.204 430 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 430 E C 1.931 178.723 176.600 0.320 0.000 0.990 430 E CA 1.568 58.155 56.400 0.312 0.000 0.821 430 E CB -0.282 29.526 29.700 0.179 0.000 0.750 430 E HN 0.661 nan 8.360 nan 0.000 0.477 431 S N 0.145 115.982 115.700 0.229 0.000 2.399 431 S HA -0.199 4.270 4.470 -0.000 0.000 0.231 431 S C 2.106 176.932 174.600 0.377 0.000 1.022 431 S CA 0.927 59.295 58.200 0.281 0.000 0.983 431 S CB -0.660 62.636 63.200 0.159 0.000 0.803 431 S HN 0.361 nan 8.310 nan 0.000 0.480 432 Y N 1.910 122.252 120.300 0.069 0.000 2.114 432 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 432 Y C 2.046 177.897 175.900 -0.081 0.000 1.143 432 Y CA 1.551 59.607 58.100 -0.073 0.000 1.135 432 Y CB -0.787 37.465 38.460 -0.348 0.000 0.980 432 Y HN 0.215 nan 8.280 nan 0.000 0.499 433 Y N -1.683 118.863 120.300 0.409 0.000 2.274 433 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 433 Y C 2.302 178.272 175.900 0.117 0.000 1.145 433 Y CA 1.462 59.699 58.100 0.229 0.000 1.203 433 Y CB -1.262 37.333 38.460 0.224 0.000 0.984 433 Y HN 0.433 nan 8.280 nan 0.000 0.533 434 W N -0.585 120.808 121.300 0.156 0.000 2.379 434 W HA -0.279 4.381 4.660 -0.000 0.000 0.307 434 W C 2.244 178.770 176.519 0.012 0.000 1.200 434 W CA 1.591 58.978 57.345 0.071 0.000 1.297 434 W CB -0.989 28.525 29.460 0.090 0.000 1.140 434 W HN 0.136 nan 8.180 nan 0.000 0.507 435 Y N 1.672 121.862 120.300 -0.184 0.000 2.181 435 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 435 Y C 2.857 178.398 175.900 -0.599 0.000 1.146 435 Y CA 2.559 60.340 58.100 -0.532 0.000 1.164 435 Y CB -1.008 37.353 38.460 -0.164 0.000 0.982 435 Y HN 0.002 nan 8.280 nan 0.000 0.515 436 R N 0.365 120.597 120.500 -0.446 0.000 2.117 436 R HA -0.226 4.114 4.340 -0.000 0.000 0.243 436 R C 1.949 177.947 176.300 -0.504 0.000 1.143 436 R CA 1.880 57.681 56.100 -0.498 0.000 0.968 436 R CB -0.482 29.605 30.300 -0.355 0.000 0.863 436 R HN 0.481 nan 8.270 nan 0.000 0.444 437 N N -0.258 118.155 118.700 -0.479 0.000 2.135 437 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 437 N C 1.854 176.929 175.510 -0.725 0.000 1.027 437 N CA 1.489 54.233 53.050 -0.510 0.000 0.849 437 N CB 0.071 38.309 38.487 -0.415 0.000 1.002 437 N HN 0.055 nan 8.380 nan 0.000 0.425 438 V N 1.759 121.105 119.914 -0.947 0.000 2.261 438 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 438 V C 2.604 177.981 176.094 -1.196 0.000 1.047 438 V CA 1.789 63.450 62.300 -1.064 0.000 1.015 438 V CB -0.751 30.315 31.823 -1.261 0.000 0.642 438 V HN 0.274 nan 8.190 nan 0.000 0.446 439 V N -1.871 117.162 119.914 -1.468 0.000 2.515 439 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 439 V C 2.163 177.814 176.094 -0.739 0.000 1.058 439 V CA 2.327 63.697 62.300 -1.550 0.000 1.064 439 V CB -0.628 30.364 31.823 -1.384 0.000 0.675 439 V HN 0.482 nan 8.190 nan 0.000 0.461 440 S N 1.240 116.590 115.700 -0.584 0.000 2.395 440 S HA -0.035 4.434 4.470 -0.000 0.000 0.225 440 S C 1.836 176.267 174.600 -0.282 0.000 1.027 440 S CA 1.403 59.400 58.200 -0.338 0.000 0.965 440 S CB -0.490 62.538 63.200 -0.288 0.000 0.812 440 S HN 0.674 nan 8.310 nan 0.000 0.482 441 N N 1.499 119.934 118.700 -0.442 0.000 2.376 441 N HA 0.033 4.773 4.740 -0.000 0.000 0.177 441 N C 0.548 175.918 175.510 -0.233 0.000 1.024 441 N CA 0.273 53.031 53.050 -0.488 0.000 0.893 441 N CB -0.471 37.314 38.487 -1.170 0.000 0.980 441 N HN 0.524 nan 8.380 nan 0.000 0.439 442 N N -0.613 117.975 118.700 -0.186 0.000 2.829 442 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 442 N C -1.285 174.505 175.510 0.467 0.000 1.090 442 N CA 0.351 53.535 53.050 0.224 0.000 0.781 442 N CB -0.738 37.972 38.487 0.371 0.000 1.124 442 N HN 0.401 nan 8.380 nan 0.000 0.559 443 W N -0.185 121.212 121.300 0.162 0.000 3.217 443 W HA 0.649 5.309 4.660 -0.000 0.000 0.323 443 W C -1.678 174.928 176.519 0.145 0.000 1.216 443 W CA -0.953 56.548 57.345 0.261 0.000 1.194 443 W CB 0.386 29.941 29.460 0.158 0.000 1.397 443 W HN -0.076 nan 8.180 nan 0.000 0.537 444 L N 1.902 123.454 121.223 0.549 0.000 2.333 444 L HA 0.691 5.031 4.340 -0.000 0.000 0.269 444 L C -0.744 176.444 176.870 0.530 0.000 1.010 444 L CA -0.474 54.588 54.840 0.370 0.000 0.818 444 L CB 2.094 44.389 42.059 0.394 0.000 1.306 444 L HN 0.583 nan 8.230 nan 0.000 0.430 445 E N 1.428 121.881 120.200 0.421 0.000 2.263 445 E HA 0.461 4.811 4.350 -0.000 0.000 0.268 445 E C -1.527 175.284 176.600 0.352 0.000 0.884 445 E CA -0.610 56.031 56.400 0.403 0.000 0.766 445 E CB 1.455 31.372 29.700 0.361 0.000 1.196 445 E HN 0.758 nan 8.360 nan 0.000 0.416 446 T N 2.157 116.926 114.554 0.358 0.000 2.799 446 T HA 0.637 4.987 4.350 -0.000 0.000 0.286 446 T C 0.032 174.838 174.700 0.178 0.000 0.973 446 T CA -0.826 61.434 62.100 0.265 0.000 1.035 446 T CB 1.299 70.346 68.868 0.299 0.000 0.932 446 T HN 0.403 nan 8.240 nan 0.000 0.469 447 R N 0.939 121.520 120.500 0.134 0.000 2.836 447 R HA 0.566 4.906 4.340 -0.000 0.000 0.269 447 R C -0.129 176.213 176.300 0.070 0.000 1.010 447 R CA -1.224 54.933 56.100 0.095 0.000 0.930 447 R CB 1.716 32.074 30.300 0.096 0.000 1.218 447 R HN 0.401 nan 8.270 nan 0.000 0.473 448 R N 0.000 120.531 120.500 0.051 0.000 2.786 448 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 448 R CA 0.000 56.123 56.100 0.038 0.000 0.921 448 R CB 0.000 30.317 30.300 0.028 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535