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 3f3g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQPFDSGHDD LVHDVVYDFY GRHVATCSSD QHIKVFKLDK DTSNWELSDS DATA SEQUENCE WRAHDSSIVA IDWASPEYGR IIASASYDKT VKLWEEDPDQ EECSGRRWNK DATA SEQUENCE LCTLNDSKGS LYSVKFAPAH LGLKLACLGN DGILRLYDAL EPSDLRSWTL DATA SEQUENCE TSEMKVLSIP XXXXXXSDFC LSWCPSRFSP EKLAVSALEQ AIIYQRGKDG DATA SEQUENCE KLHVAAKLPG HKSLIRSISW APSIGRWYQL IATGCKDGRI RIFKITEKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS NLQVELLSEH DATA SEQUENCE DDHNGEVWSV SWNLTGTILS SAGDDGKVRL WKATYSNEFK CMSVITA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.660 32.600 0.099 0.000 1.302 2 Q N 2.303 122.183 119.800 0.133 0.000 2.274 2 Q HA 0.742 5.082 4.340 0.000 0.000 0.260 2 Q C -1.954 174.127 176.000 0.134 0.000 0.974 2 Q CA -1.593 54.280 55.803 0.116 0.000 0.876 2 Q CB 1.820 30.636 28.738 0.130 0.000 1.297 2 Q HN 0.350 nan 8.270 nan 0.000 0.446 3 P HA 0.284 nan 4.420 nan 0.000 0.296 3 P C -1.185 176.146 177.300 0.053 0.000 1.295 3 P CA -0.274 62.754 63.100 -0.121 0.000 0.754 3 P CB 0.383 31.992 31.700 -0.152 0.000 1.311 4 F N -4.104 115.854 119.950 0.013 0.000 2.708 4 F HA 0.304 4.831 4.527 0.000 0.000 0.309 4 F C -1.226 174.595 175.800 0.035 0.000 1.120 4 F CA -1.367 56.667 58.000 0.057 0.000 0.978 4 F CB 0.157 39.237 39.000 0.134 0.000 1.283 4 F HN 0.015 nan 8.300 nan 0.000 0.439 5 D N 2.111 122.702 120.400 0.318 0.000 2.472 5 D HA 0.073 4.713 4.640 0.000 0.000 0.248 5 D C 1.350 177.840 176.300 0.316 0.000 1.174 5 D CA 1.028 55.154 54.000 0.210 0.000 0.883 5 D CB 1.543 42.438 40.800 0.157 0.000 1.149 5 D HN 0.763 nan 8.370 nan 0.000 0.488 6 S N 2.660 118.458 115.700 0.163 0.000 2.402 6 S HA -0.057 4.414 4.470 0.000 0.000 0.229 6 S C 1.682 176.366 174.600 0.140 0.000 1.021 6 S CA 0.867 59.175 58.200 0.181 0.000 0.974 6 S CB 0.022 63.323 63.200 0.169 0.000 0.800 6 S HN 0.774 nan 8.310 nan 0.000 0.484 7 G N 0.619 109.452 108.800 0.055 0.000 2.176 7 G HA2 -0.213 3.748 3.960 0.000 0.000 0.253 7 G HA3 -0.213 3.748 3.960 0.000 0.000 0.253 7 G C -0.030 174.781 174.900 -0.150 0.000 0.979 7 G CA 0.214 45.290 45.100 -0.040 0.000 0.641 7 G HN 0.675 nan 8.290 nan 0.000 0.530 8 H N 1.087 120.165 119.070 0.014 0.000 2.683 8 H HA 0.202 4.758 4.556 0.000 0.000 0.339 8 H C 0.813 176.101 175.328 -0.067 0.000 1.081 8 H CA 0.374 56.395 56.048 -0.045 0.000 1.432 8 H CB 0.986 30.714 29.762 -0.057 0.000 1.462 8 H HN 0.226 nan 8.280 nan 0.000 0.557 9 D N 0.859 121.270 120.400 0.019 0.000 2.289 9 D HA -0.061 4.579 4.640 0.000 0.000 0.207 9 D C 0.241 176.529 176.300 -0.019 0.000 0.966 9 D CA 1.176 55.161 54.000 -0.025 0.000 0.868 9 D CB 0.803 41.560 40.800 -0.073 0.000 0.943 9 D HN 0.505 nan 8.370 nan 0.000 0.514 10 D N 0.168 120.561 120.400 -0.012 0.000 2.601 10 D HA 0.179 4.819 4.640 0.000 0.000 0.230 10 D C -0.313 175.934 176.300 -0.088 0.000 1.106 10 D CA -0.793 53.183 54.000 -0.041 0.000 0.873 10 D CB 2.516 43.298 40.800 -0.029 0.000 1.515 10 D HN -0.228 nan 8.370 nan 0.000 0.468 11 L N 0.133 121.276 121.223 -0.133 0.000 2.693 11 L HA 0.066 4.407 4.340 0.000 0.000 0.292 11 L C -0.239 176.399 176.870 -0.386 0.000 1.243 11 L CA -0.112 54.585 54.840 -0.239 0.000 0.903 11 L CB -0.819 41.080 42.059 -0.267 0.000 1.160 11 L HN -0.008 nan 8.230 nan 0.000 0.496 12 V N 4.260 123.948 119.914 -0.376 0.000 2.649 12 V HA 0.202 4.322 4.120 0.000 0.000 0.292 12 V C 1.179 176.995 176.094 -0.462 0.000 1.055 12 V CA -0.185 61.865 62.300 -0.417 0.000 1.023 12 V CB 0.760 32.406 31.823 -0.295 0.000 0.992 12 V HN 0.856 nan 8.190 nan 0.000 0.480 13 H N 1.558 120.509 119.070 -0.199 0.000 2.332 13 H HA 0.267 4.823 4.556 0.000 0.000 0.316 13 H C -0.172 175.098 175.328 -0.096 0.000 1.069 13 H CA 0.378 56.345 56.048 -0.135 0.000 1.484 13 H CB 0.706 30.382 29.762 -0.143 0.000 1.496 13 H HN 0.622 nan 8.280 nan 0.000 0.623 14 D N 0.003 120.425 120.400 0.038 0.000 2.340 14 D HA 0.431 5.072 4.640 0.000 0.000 0.240 14 D C -1.130 175.168 176.300 -0.002 0.000 1.001 14 D CA -0.468 53.548 54.000 0.027 0.000 0.888 14 D CB 2.796 43.616 40.800 0.034 0.000 1.310 14 D HN -0.180 nan 8.370 nan 0.000 0.474 15 V N 2.555 122.494 119.914 0.042 0.000 2.567 15 V HA 0.423 4.543 4.120 0.000 0.000 0.298 15 V C -0.760 175.436 176.094 0.170 0.000 1.047 15 V CA -0.700 61.628 62.300 0.047 0.000 0.880 15 V CB 1.773 33.581 31.823 -0.025 0.000 1.009 15 V HN 0.399 nan 8.190 nan 0.000 0.429 16 V N 4.798 124.865 119.914 0.255 0.000 2.604 16 V HA 0.511 4.631 4.120 0.000 0.000 0.305 16 V C -0.920 175.513 176.094 0.565 0.000 1.043 16 V CA -0.976 61.592 62.300 0.446 0.000 0.888 16 V CB 2.011 34.129 31.823 0.490 0.000 0.995 16 V HN 0.695 nan 8.190 nan 0.000 0.429 17 Y N 3.683 124.170 120.300 0.311 0.000 2.309 17 Y HA 0.276 4.826 4.550 0.000 0.000 0.327 17 Y C 1.081 176.901 175.900 -0.133 0.000 1.172 17 Y CA -0.527 57.665 58.100 0.154 0.000 1.280 17 Y CB 0.676 39.206 38.460 0.117 0.000 1.234 17 Y HN 0.837 nan 8.280 nan 0.000 0.512 18 D N 1.501 121.578 120.400 -0.538 0.000 2.325 18 D HA -0.118 4.523 4.640 0.000 0.000 0.262 18 D C 1.227 177.456 176.300 -0.118 0.000 1.263 18 D CA -0.194 53.191 54.000 -1.025 0.000 1.020 18 D CB 0.066 40.094 40.800 -1.287 0.000 1.117 18 D HN 0.463 nan 8.370 nan 0.000 0.545 19 F N 0.050 119.936 119.950 -0.106 0.000 2.026 19 F HA -0.170 4.358 4.527 0.000 0.000 0.296 19 F C 1.704 177.451 175.800 -0.088 0.000 1.133 19 F CA 1.224 59.184 58.000 -0.067 0.000 1.188 19 F CB -0.776 38.153 39.000 -0.117 0.000 0.968 19 F HN 0.232 nan 8.300 nan 0.000 0.476 20 Y N 1.008 121.271 120.300 -0.061 0.000 2.473 20 Y HA 0.254 4.804 4.550 0.000 0.000 0.329 20 Y C 1.781 177.635 175.900 -0.075 0.000 1.207 20 Y CA 0.083 58.090 58.100 -0.155 0.000 1.266 20 Y CB -0.988 37.453 38.460 -0.031 0.000 1.091 20 Y HN 0.299 nan 8.280 nan 0.000 0.501 21 G N 0.507 109.377 108.800 0.116 0.000 2.361 21 G HA2 -0.362 3.599 3.960 0.000 0.000 0.294 21 G HA3 -0.362 3.599 3.960 0.000 0.000 0.294 21 G C 1.502 176.562 174.900 0.267 0.000 1.004 21 G CA 0.518 45.816 45.100 0.330 0.000 0.870 21 G HN 0.309 nan 8.290 nan 0.000 0.510 22 R N -0.800 119.722 120.500 0.036 0.000 2.156 22 R HA 0.136 4.477 4.340 0.000 0.000 0.207 22 R C 0.800 176.922 176.300 -0.297 0.000 1.040 22 R CA 1.076 57.029 56.100 -0.244 0.000 1.013 22 R CB 0.096 30.108 30.300 -0.480 0.000 0.931 22 R HN 0.722 nan 8.270 nan 0.000 0.465 23 H N -1.342 117.809 119.070 0.133 0.000 2.710 23 H HA 0.499 5.055 4.556 0.000 0.000 0.361 23 H C -0.640 174.774 175.328 0.144 0.000 1.175 23 H CA -1.044 55.155 56.048 0.252 0.000 1.206 23 H CB 2.183 32.069 29.762 0.208 0.000 1.750 23 H HN -0.184 nan 8.280 nan 0.000 0.553 24 V N -1.232 118.922 119.914 0.400 0.000 2.686 24 V HA 0.850 4.970 4.120 0.000 0.000 0.306 24 V C -0.514 175.820 176.094 0.399 0.000 1.065 24 V CA -1.089 61.299 62.300 0.146 0.000 0.894 24 V CB 1.453 33.052 31.823 -0.373 0.000 1.004 24 V HN 0.965 nan 8.190 nan 0.000 0.424 25 A N 3.181 126.271 122.820 0.449 0.000 2.273 25 A HA 0.782 5.102 4.320 0.000 0.000 0.320 25 A C 0.387 177.999 177.584 0.046 0.000 1.358 25 A CA -0.374 51.788 52.037 0.208 0.000 0.910 25 A CB 0.323 19.277 19.000 -0.075 0.000 1.159 25 A HN 0.980 nan 8.150 nan 0.000 0.526 26 T N 0.740 115.318 114.554 0.040 0.000 2.788 26 T HA 0.565 4.915 4.350 0.000 0.000 0.280 26 T C 0.082 174.721 174.700 -0.102 0.000 0.984 26 T CA 0.258 62.358 62.100 0.000 0.000 0.972 26 T CB 0.770 69.744 68.868 0.177 0.000 1.039 26 T HN 1.709 nan 8.240 nan 0.000 0.530 27 C N 0.397 119.564 119.300 -0.223 0.000 3.234 27 C HA 0.689 5.149 4.460 0.000 0.000 0.439 27 C C -0.317 174.477 174.990 -0.327 0.000 0.946 27 C CA -0.874 57.974 59.018 -0.284 0.000 1.193 27 C CB -0.005 27.615 27.740 -0.199 0.000 1.579 27 C HN 1.098 nan 8.230 nan 0.000 0.614 28 S N 2.005 117.468 115.700 -0.395 0.000 2.851 28 S HA 0.713 5.183 4.470 0.000 0.000 0.317 28 S C 0.563 175.164 174.600 0.002 0.000 1.144 28 S CA 0.091 58.151 58.200 -0.233 0.000 0.862 28 S CB 1.276 64.175 63.200 -0.503 0.000 1.259 28 S HN 1.100 nan 8.310 nan 0.000 0.564 29 S N 1.446 117.173 115.700 0.045 0.000 2.555 29 S HA -0.030 4.440 4.470 0.000 0.000 0.230 29 S C 1.114 175.742 174.600 0.045 0.000 0.978 29 S CA 0.942 59.201 58.200 0.100 0.000 0.934 29 S CB -0.648 62.623 63.200 0.118 0.000 0.766 29 S HN 0.819 nan 8.310 nan 0.000 0.533 30 D N 1.242 121.648 120.400 0.010 0.000 2.323 30 D HA -0.080 4.561 4.640 0.000 0.000 0.239 30 D C 0.045 176.385 176.300 0.066 0.000 1.129 30 D CA 0.121 54.117 54.000 -0.007 0.000 0.865 30 D CB -0.496 40.270 40.800 -0.057 0.000 0.913 30 D HN 0.342 nan 8.370 nan 0.000 0.517 31 Q N -0.888 118.976 119.800 0.107 0.000 2.461 31 Q HA -0.233 4.107 4.340 0.000 0.000 0.264 31 Q C -0.836 175.290 176.000 0.210 0.000 1.085 31 Q CA 1.031 56.928 55.803 0.155 0.000 1.006 31 Q CB -2.254 26.588 28.738 0.174 0.000 1.437 31 Q HN 0.549 nan 8.270 nan 0.000 0.514 32 H N -0.582 118.412 119.070 -0.126 0.000 2.538 32 H HA 0.596 5.152 4.556 0.000 0.000 0.353 32 H C -0.307 174.811 175.328 -0.350 0.000 1.109 32 H CA -0.843 55.056 56.048 -0.248 0.000 1.192 32 H CB 1.054 30.758 29.762 -0.097 0.000 1.555 32 H HN 0.108 nan 8.280 nan 0.000 0.518 33 I N 3.107 123.194 120.570 -0.804 0.000 2.336 33 I HA 0.305 4.476 4.170 0.000 0.000 0.292 33 I C -0.316 175.283 176.117 -0.863 0.000 0.991 33 I CA -0.528 60.191 61.300 -0.969 0.000 1.227 33 I CB 0.892 37.862 38.000 -1.715 0.000 1.366 33 I HN 0.293 nan 8.210 nan 0.000 0.466 34 K N 5.807 126.031 120.400 -0.293 0.000 2.426 34 K HA 0.592 4.912 4.320 0.000 0.000 0.254 34 K C -1.294 175.420 176.600 0.189 0.000 0.936 34 K CA -0.711 55.564 56.287 -0.020 0.000 0.801 34 K CB 2.898 35.534 32.500 0.227 0.000 1.139 34 K HN 0.263 nan 8.250 nan 0.000 0.424 35 V N 4.172 124.213 119.914 0.212 0.000 2.398 35 V HA 0.443 4.563 4.120 0.000 0.000 0.286 35 V C -0.683 175.685 176.094 0.457 0.000 1.026 35 V CA -0.701 61.832 62.300 0.388 0.000 0.868 35 V CB 0.479 32.522 31.823 0.367 0.000 0.982 35 V HN 0.524 nan 8.190 nan 0.000 0.443 36 F N 3.169 123.295 119.950 0.295 0.000 2.492 36 F HA 0.610 5.137 4.527 0.000 0.000 0.327 36 F C 0.237 176.334 175.800 0.496 0.000 1.079 36 F CA -0.952 57.232 58.000 0.307 0.000 0.967 36 F CB 1.779 40.915 39.000 0.226 0.000 1.169 36 F HN 0.312 nan 8.300 nan 0.000 0.472 37 K N 2.331 123.053 120.400 0.536 0.000 2.207 37 K HA 0.587 4.907 4.320 0.000 0.000 0.255 37 K C -1.622 175.026 176.600 0.080 0.000 0.941 37 K CA -0.904 55.652 56.287 0.450 0.000 0.825 37 K CB 1.675 34.386 32.500 0.351 0.000 1.119 37 K HN 0.592 nan 8.250 nan 0.000 0.430 38 L N 4.154 125.188 121.223 -0.316 0.000 2.259 38 L HA 0.223 4.563 4.340 0.000 0.000 0.288 38 L C -0.797 175.823 176.870 -0.416 0.000 1.051 38 L CA -0.054 54.318 54.840 -0.779 0.000 0.824 38 L CB 0.577 41.929 42.059 -1.178 0.000 1.206 38 L HN 0.605 nan 8.230 nan 0.000 0.429 39 D N 3.390 123.602 120.400 -0.315 0.000 2.434 39 D HA -0.004 4.636 4.640 0.000 0.000 0.252 39 D C 0.998 177.190 176.300 -0.180 0.000 1.185 39 D CA 0.465 54.354 54.000 -0.184 0.000 0.886 39 D CB 0.939 41.662 40.800 -0.129 0.000 1.148 39 D HN 0.569 nan 8.370 nan 0.000 0.483 40 K N 2.633 122.951 120.400 -0.135 0.000 1.991 40 K HA -0.174 4.146 4.320 0.000 0.000 0.212 40 K C 1.141 177.689 176.600 -0.086 0.000 1.049 40 K CA 1.687 57.907 56.287 -0.111 0.000 0.932 40 K CB -0.092 32.358 32.500 -0.083 0.000 0.717 40 K HN 0.489 nan 8.250 nan 0.000 0.441 41 D N 0.446 120.806 120.400 -0.068 0.000 2.157 41 D HA -0.123 4.517 4.640 0.000 0.000 0.197 41 D C 0.836 177.106 176.300 -0.049 0.000 0.995 41 D CA 1.679 55.650 54.000 -0.049 0.000 0.860 41 D CB -0.511 40.266 40.800 -0.038 0.000 1.016 41 D HN 0.331 nan 8.370 nan 0.000 0.452 42 T N -1.840 112.682 114.554 -0.053 0.000 2.856 42 T HA 0.370 4.720 4.350 0.000 0.000 0.292 42 T C 0.378 175.035 174.700 -0.072 0.000 0.980 42 T CA -0.798 61.276 62.100 -0.044 0.000 1.091 42 T CB 1.567 70.418 68.868 -0.028 0.000 0.936 42 T HN -0.176 nan 8.240 nan 0.000 0.503 43 S N 3.354 119.024 115.700 -0.051 0.000 3.305 43 S HA 0.137 4.607 4.470 0.000 0.000 0.248 43 S C -0.059 174.504 174.600 -0.061 0.000 1.288 43 S CA -0.467 57.691 58.200 -0.071 0.000 1.249 43 S CB -1.152 62.041 63.200 -0.012 0.000 1.116 43 S HN 0.677 nan 8.310 nan 0.000 0.465 44 N N 0.231 118.872 118.700 -0.099 0.000 2.319 44 N HA 0.533 5.273 4.740 0.000 0.000 0.305 44 N C -1.186 174.231 175.510 -0.154 0.000 1.103 44 N CA -0.602 52.428 53.050 -0.033 0.000 0.815 44 N CB 0.792 39.295 38.487 0.026 0.000 1.288 44 N HN 0.268 nan 8.380 nan 0.000 0.493 45 W N 0.620 121.844 121.300 -0.126 0.000 2.438 45 W HA 0.498 5.158 4.660 0.000 0.000 0.324 45 W C 0.054 176.419 176.519 -0.257 0.000 1.119 45 W CA -0.308 56.899 57.345 -0.229 0.000 1.221 45 W CB 0.914 30.046 29.460 -0.546 0.000 1.253 45 W HN 0.199 nan 8.180 nan 0.000 0.555 46 E N 1.908 122.153 120.200 0.075 0.000 2.321 46 E HA 0.184 4.534 4.350 0.000 0.000 0.278 46 E C -1.418 175.050 176.600 -0.221 0.000 0.902 46 E CA -1.424 54.934 56.400 -0.069 0.000 0.758 46 E CB 2.379 32.047 29.700 -0.054 0.000 1.213 46 E HN 0.255 nan 8.360 nan 0.000 0.426 47 L N 2.722 123.611 121.223 -0.557 0.000 2.667 47 L HA -0.056 4.284 4.340 0.000 0.000 0.278 47 L C 1.008 177.699 176.870 -0.298 0.000 1.217 47 L CA 1.125 55.496 54.840 -0.781 0.000 0.935 47 L CB 0.666 42.321 42.059 -0.674 0.000 1.193 47 L HN 0.598 nan 8.230 nan 0.000 0.493 48 S N 2.708 118.308 115.700 -0.167 0.000 2.421 48 S HA 0.086 4.556 4.470 0.000 0.000 0.224 48 S C 0.085 174.741 174.600 0.093 0.000 1.035 48 S CA 0.745 58.967 58.200 0.037 0.000 0.953 48 S CB -0.048 63.255 63.200 0.172 0.000 0.810 48 S HN 0.897 nan 8.310 nan 0.000 0.497 49 D N -0.737 119.730 120.400 0.112 0.000 2.706 49 D HA 0.340 4.980 4.640 0.000 0.000 0.229 49 D C -1.655 174.794 176.300 0.249 0.000 1.145 49 D CA -0.172 53.958 54.000 0.216 0.000 0.746 49 D CB 1.373 42.401 40.800 0.380 0.000 2.093 49 D HN 0.090 nan 8.370 nan 0.000 0.473 50 S N 2.577 118.403 115.700 0.209 0.000 2.536 50 S HA 0.922 5.393 4.470 0.000 0.000 0.298 50 S C -1.780 172.954 174.600 0.224 0.000 1.083 50 S CA -0.554 57.708 58.200 0.104 0.000 0.995 50 S CB 0.695 63.915 63.200 0.034 0.000 1.058 50 S HN 0.589 nan 8.310 nan 0.000 0.488 51 W N 3.634 124.781 121.300 -0.254 0.000 3.901 51 W HA 0.425 5.085 4.660 0.000 0.000 0.274 51 W C -1.290 174.819 176.519 -0.684 0.000 1.278 51 W CA -0.845 56.268 57.345 -0.386 0.000 1.235 51 W CB 0.349 29.647 29.460 -0.270 0.000 1.261 51 W HN 0.784 nan 8.180 nan 0.000 0.546 52 R N 2.837 122.864 120.500 -0.789 0.000 2.480 52 R HA 0.299 4.639 4.340 0.000 0.000 0.303 52 R C 0.582 176.677 176.300 -0.343 0.000 0.985 52 R CA 1.384 57.039 56.100 -0.742 0.000 1.051 52 R CB 0.871 31.006 30.300 -0.275 0.000 0.935 52 R HN 0.868 nan 8.270 nan 0.000 0.410 53 A N 5.097 127.636 122.820 -0.468 0.000 1.970 53 A HA 0.157 4.477 4.320 0.000 0.000 0.204 53 A C 0.225 177.714 177.584 -0.159 0.000 1.325 53 A CA 0.384 52.192 52.037 -0.382 0.000 0.767 53 A CB 0.177 18.644 19.000 -0.889 0.000 0.949 53 A HN 0.738 nan 8.150 nan 0.000 0.481 54 H N -1.067 118.056 119.070 0.089 0.000 2.812 54 H HA 0.334 4.890 4.556 0.000 0.000 0.355 54 H C -0.352 175.019 175.328 0.072 0.000 1.207 54 H CA -0.572 55.536 56.048 0.100 0.000 1.217 54 H CB 1.260 31.052 29.762 0.051 0.000 1.874 54 H HN 0.205 nan 8.280 nan 0.000 0.581 55 D N -0.348 120.180 120.400 0.214 0.000 2.240 55 D HA -0.025 4.615 4.640 0.000 0.000 0.206 55 D C 1.083 177.450 176.300 0.112 0.000 0.963 55 D CA 0.697 54.777 54.000 0.134 0.000 0.863 55 D CB 0.803 41.665 40.800 0.103 0.000 0.973 55 D HN 0.198 nan 8.370 nan 0.000 0.501 56 S N -0.654 115.112 115.700 0.110 0.000 2.505 56 S HA 0.326 4.797 4.470 0.000 0.000 0.273 56 S C -0.083 174.574 174.600 0.096 0.000 1.123 56 S CA -0.522 57.735 58.200 0.093 0.000 1.006 56 S CB 0.909 64.164 63.200 0.092 0.000 1.243 56 S HN -0.093 nan 8.310 nan 0.000 0.498 57 S N 1.145 116.915 115.700 0.117 0.000 2.499 57 S HA 0.420 4.890 4.470 0.000 0.000 0.275 57 S C -0.283 174.231 174.600 -0.144 0.000 1.257 57 S CA -0.343 57.898 58.200 0.068 0.000 1.050 57 S CB -0.098 63.230 63.200 0.213 0.000 0.937 57 S HN 0.464 nan 8.310 nan 0.000 0.490 58 I N 3.240 123.739 120.570 -0.119 0.000 2.365 58 I HA 0.208 4.378 4.170 0.000 0.000 0.291 58 I C 0.538 176.439 176.117 -0.360 0.000 1.004 58 I CA -0.305 60.883 61.300 -0.187 0.000 1.311 58 I CB 1.232 39.219 38.000 -0.022 0.000 1.401 58 I HN 0.430 nan 8.210 nan 0.000 0.491 59 V N 4.787 124.408 119.914 -0.489 0.000 3.539 59 V HA 0.367 4.488 4.120 0.000 0.000 0.262 59 V C 0.531 176.479 176.094 -0.244 0.000 1.381 59 V CA 0.199 62.169 62.300 -0.551 0.000 1.060 59 V CB 0.656 31.975 31.823 -0.840 0.000 0.842 59 V HN 0.806 nan 8.190 nan 0.000 0.445 60 A N 0.405 123.114 122.820 -0.186 0.000 2.515 60 A HA 0.933 5.253 4.320 0.000 0.000 0.296 60 A C -1.167 176.381 177.584 -0.060 0.000 1.094 60 A CA -0.472 51.514 52.037 -0.085 0.000 0.718 60 A CB 2.052 21.010 19.000 -0.070 0.000 1.307 60 A HN 0.180 nan 8.150 nan 0.000 0.408 61 I N -0.168 120.391 120.570 -0.017 0.000 3.093 61 I HA 0.641 4.811 4.170 0.000 0.000 0.308 61 I C -1.663 174.486 176.117 0.054 0.000 1.303 61 I CA -0.588 60.696 61.300 -0.026 0.000 0.975 61 I CB 2.868 40.822 38.000 -0.076 0.000 1.286 61 I HN 0.671 nan 8.210 nan 0.000 0.459 62 D N 1.421 121.857 120.400 0.059 0.000 2.721 62 D HA 0.344 4.984 4.640 0.000 0.000 0.221 62 D C -1.717 174.806 176.300 0.371 0.000 1.208 62 D CA -0.270 53.888 54.000 0.264 0.000 0.755 62 D CB 1.225 42.188 40.800 0.271 0.000 1.732 62 D HN 0.281 nan 8.370 nan 0.000 0.490 63 W N 2.206 123.749 121.300 0.405 0.000 2.030 63 W HA 0.735 5.395 4.660 0.000 0.000 0.371 63 W C 0.445 177.168 176.519 0.341 0.000 1.456 63 W CA -0.420 57.163 57.345 0.397 0.000 1.570 63 W CB 0.562 30.226 29.460 0.340 0.000 1.249 63 W HN 0.437 nan 8.180 nan 0.000 0.677 64 A N 0.411 123.428 122.820 0.329 0.000 2.371 64 A HA 0.587 4.907 4.320 0.000 0.000 0.311 64 A C -0.503 177.131 177.584 0.083 0.000 1.068 64 A CA -0.790 51.157 52.037 -0.151 0.000 0.744 64 A CB 0.694 19.240 19.000 -0.756 0.000 1.239 64 A HN 0.438 nan 8.150 nan 0.000 0.435 65 S N 3.287 119.008 115.700 0.034 0.000 3.116 65 S HA 0.005 4.475 4.470 0.000 0.000 0.367 65 S C -1.558 172.997 174.600 -0.076 0.000 1.202 65 S CA 0.274 58.419 58.200 -0.092 0.000 1.018 65 S CB 0.155 63.255 63.200 -0.165 0.000 0.726 65 S HN 0.553 nan 8.310 nan 0.000 0.506 66 P HA -0.167 nan 4.420 nan 0.000 0.224 66 P C 1.120 178.375 177.300 -0.074 0.000 1.142 66 P CA 0.931 64.042 63.100 0.019 0.000 0.778 66 P CB -0.032 31.750 31.700 0.136 0.000 0.764 67 E N -2.233 117.817 120.200 -0.250 0.000 2.511 67 E HA -0.133 4.218 4.350 0.000 0.000 0.196 67 E C 0.389 176.716 176.600 -0.455 0.000 1.066 67 E CA 0.677 56.859 56.400 -0.364 0.000 0.871 67 E CB -0.439 28.957 29.700 -0.506 0.000 0.863 67 E HN 0.304 nan 8.360 nan 0.000 0.520 68 Y N 0.328 120.592 120.300 -0.060 0.000 2.557 68 Y HA 0.380 4.930 4.550 0.000 0.000 0.247 68 Y C 1.045 176.938 175.900 -0.013 0.000 1.164 68 Y CA 0.111 58.177 58.100 -0.056 0.000 1.218 68 Y CB 1.478 39.881 38.460 -0.094 0.000 1.210 68 Y HN 0.253 nan 8.280 nan 0.000 0.529 69 G N 0.713 109.583 108.800 0.117 0.000 2.428 69 G HA2 -0.132 3.828 3.960 0.000 0.000 0.202 69 G HA3 -0.132 3.828 3.960 0.000 0.000 0.202 69 G C -0.798 174.209 174.900 0.178 0.000 1.247 69 G CA -1.146 44.025 45.100 0.118 0.000 1.020 69 G HN -0.035 nan 8.290 nan 0.000 0.529 70 R N 0.393 121.006 120.500 0.189 0.000 2.575 70 R HA 0.430 4.771 4.340 0.000 0.000 0.281 70 R C -0.286 176.262 176.300 0.413 0.000 1.272 70 R CA -0.264 56.027 56.100 0.319 0.000 1.417 70 R CB -0.195 30.226 30.300 0.202 0.000 1.121 70 R HN 0.455 nan 8.270 nan 0.000 0.583 71 I N 3.933 124.756 120.570 0.422 0.000 2.359 71 I HA 0.380 4.551 4.170 0.000 0.000 0.284 71 I C 0.326 176.702 176.117 0.431 0.000 1.018 71 I CA -0.525 61.029 61.300 0.424 0.000 1.173 71 I CB 1.461 39.638 38.000 0.296 0.000 1.326 71 I HN 0.189 nan 8.210 nan 0.000 0.462 72 I N 5.478 126.282 120.570 0.391 0.000 2.353 72 I HA 0.530 4.700 4.170 0.000 0.000 0.293 72 I C 0.443 176.747 176.117 0.313 0.000 0.992 72 I CA -0.240 61.095 61.300 0.059 0.000 1.268 72 I CB 1.606 39.322 38.000 -0.473 0.000 1.387 72 I HN 0.601 nan 8.210 nan 0.000 0.478 73 A N 5.011 127.985 122.820 0.258 0.000 2.340 73 A HA 0.853 5.173 4.320 0.000 0.000 0.331 73 A C -0.446 177.193 177.584 0.091 0.000 1.140 73 A CA -0.431 51.704 52.037 0.165 0.000 0.801 73 A CB 1.399 20.302 19.000 -0.162 0.000 1.234 73 A HN 0.709 nan 8.150 nan 0.000 0.469 74 S N -0.064 115.740 115.700 0.174 0.000 2.546 74 S HA 0.846 5.316 4.470 0.000 0.000 0.274 74 S C -0.603 174.088 174.600 0.152 0.000 1.121 74 S CA -0.089 58.224 58.200 0.188 0.000 0.887 74 S CB 1.581 64.981 63.200 0.332 0.000 1.094 74 S HN 2.098 nan 8.310 nan 0.000 0.474 75 A N 1.124 123.918 122.820 -0.043 0.000 2.374 75 A HA 0.957 5.277 4.320 0.000 0.000 0.317 75 A C -0.123 177.215 177.584 -0.410 0.000 1.094 75 A CA -0.686 51.210 52.037 -0.235 0.000 0.765 75 A CB 1.808 20.690 19.000 -0.197 0.000 1.268 75 A HN 1.372 nan 8.150 nan 0.000 0.438 76 S N -0.631 114.735 115.700 -0.558 0.000 2.720 76 S HA 0.562 5.032 4.470 0.000 0.000 0.287 76 S C -0.525 173.828 174.600 -0.411 0.000 1.168 76 S CA -0.297 57.575 58.200 -0.548 0.000 0.832 76 S CB 0.491 63.321 63.200 -0.617 0.000 1.166 76 S HN 0.553 nan 8.310 nan 0.000 0.493 77 Y N 1.480 121.615 120.300 -0.276 0.000 2.578 77 Y HA 0.108 4.658 4.550 0.000 0.000 0.297 77 Y C 1.295 177.104 175.900 -0.151 0.000 1.176 77 Y CA 0.563 58.527 58.100 -0.226 0.000 1.315 77 Y CB -0.450 37.890 38.460 -0.199 0.000 1.031 77 Y HN 0.699 nan 8.280 nan 0.000 0.524 78 D N -1.103 119.284 120.400 -0.022 0.000 2.344 78 D HA -0.005 4.635 4.640 0.000 0.000 0.242 78 D C 0.380 176.657 176.300 -0.039 0.000 1.159 78 D CA 0.029 54.019 54.000 -0.016 0.000 0.859 78 D CB -0.514 40.283 40.800 -0.005 0.000 0.925 78 D HN 0.119 nan 8.370 nan 0.000 0.510 79 K N -1.226 119.148 120.400 -0.045 0.000 3.130 79 K HA -0.212 4.109 4.320 0.000 0.000 0.282 79 K C -0.263 176.298 176.600 -0.066 0.000 1.145 79 K CA 1.326 57.587 56.287 -0.044 0.000 0.831 79 K CB -2.574 29.917 32.500 -0.016 0.000 1.226 79 K HN 0.625 nan 8.250 nan 0.000 0.478 80 T N -3.559 110.927 114.554 -0.113 0.000 2.923 80 T HA 0.597 4.947 4.350 0.000 0.000 0.311 80 T C -0.323 174.278 174.700 -0.165 0.000 1.183 80 T CA -0.946 61.091 62.100 -0.104 0.000 1.020 80 T CB 2.356 71.188 68.868 -0.061 0.000 1.165 80 T HN -0.080 nan 8.240 nan 0.000 0.482 81 V N 2.258 122.104 119.914 -0.114 0.000 2.612 81 V HA 0.662 4.783 4.120 0.000 0.000 0.301 81 V C -0.066 175.997 176.094 -0.051 0.000 1.046 81 V CA -0.734 61.509 62.300 -0.095 0.000 0.946 81 V CB 1.803 33.563 31.823 -0.105 0.000 1.003 81 V HN 0.923 nan 8.190 nan 0.000 0.459 82 K N 3.576 124.020 120.400 0.074 0.000 2.426 82 K HA 0.711 5.032 4.320 0.000 0.000 0.251 82 K C -1.581 174.851 176.600 -0.280 0.000 0.941 82 K CA -0.692 55.506 56.287 -0.149 0.000 0.808 82 K CB 2.484 34.897 32.500 -0.145 0.000 1.265 82 K HN 0.423 nan 8.250 nan 0.000 0.432 83 L N 1.377 122.288 121.223 -0.519 0.000 2.330 83 L HA 0.585 4.925 4.340 0.000 0.000 0.271 83 L C -1.420 175.175 176.870 -0.459 0.000 1.013 83 L CA -0.765 53.907 54.840 -0.279 0.000 0.816 83 L CB 1.143 43.122 42.059 -0.133 0.000 1.287 83 L HN 0.581 nan 8.230 nan 0.000 0.435 84 W N 1.184 122.604 121.300 0.199 0.000 2.802 84 W HA 0.385 5.045 4.660 0.001 0.000 0.331 84 W C -0.475 176.300 176.519 0.427 0.000 1.021 84 W CA -0.506 57.006 57.345 0.278 0.000 1.259 84 W CB 0.946 30.587 29.460 0.302 0.000 1.323 84 W HN 0.333 nan 8.180 nan 0.000 0.432 85 E N 2.958 123.406 120.200 0.412 0.000 2.194 85 E HA 0.136 4.487 4.350 0.000 0.000 0.284 85 E C 0.010 176.597 176.600 -0.023 0.000 1.035 85 E CA -0.390 56.151 56.400 0.235 0.000 0.836 85 E CB 0.988 30.760 29.700 0.120 0.000 1.070 85 E HN 0.511 nan 8.360 nan 0.000 0.401 86 E N 3.858 123.798 120.200 -0.433 0.000 2.413 86 E HA -0.096 4.254 4.350 0.000 0.000 0.263 86 E C -0.731 175.509 176.600 -0.599 0.000 1.015 86 E CA -0.055 55.609 56.400 -1.226 0.000 0.916 86 E CB 0.673 29.435 29.700 -1.564 0.000 0.947 86 E HN 0.474 nan 8.360 nan 0.000 0.440 87 D N 6.098 126.148 120.400 -0.584 0.000 2.443 87 D HA 0.122 4.762 4.640 0.000 0.000 0.221 87 D C -1.584 174.545 176.300 -0.286 0.000 1.097 87 D CA -2.092 51.715 54.000 -0.322 0.000 0.865 87 D CB 1.354 42.004 40.800 -0.250 0.000 1.034 87 D HN 0.346 nan 8.370 nan 0.000 0.511 88 P HA -0.104 nan 4.420 nan 0.000 0.218 88 P C 0.017 177.247 177.300 -0.117 0.000 1.148 88 P CA 0.828 63.834 63.100 -0.156 0.000 0.822 88 P CB 0.431 32.065 31.700 -0.111 0.000 0.784 89 D N 0.371 120.708 120.400 -0.106 0.000 3.060 89 D HA 0.130 4.770 4.640 0.000 0.000 0.245 89 D C 0.912 177.163 176.300 -0.081 0.000 1.274 89 D CA 0.275 54.228 54.000 -0.079 0.000 0.864 89 D CB 0.371 41.132 40.800 -0.065 0.000 1.073 89 D HN 0.275 nan 8.370 nan 0.000 0.473 90 Q N -0.058 119.686 119.800 -0.094 0.000 3.274 90 Q HA 0.345 4.685 4.340 0.000 0.000 0.303 90 Q C 0.255 176.216 176.000 -0.064 0.000 1.005 90 Q CA -0.576 55.176 55.803 -0.085 0.000 0.831 90 Q CB 1.656 30.323 28.738 -0.119 0.000 1.538 90 Q HN 0.043 nan 8.270 nan 0.000 0.481 91 E N 1.019 121.188 120.200 -0.051 0.000 2.284 91 E HA 0.396 4.746 4.350 0.000 0.000 0.255 91 E C -0.816 175.771 176.600 -0.020 0.000 1.052 91 E CA -0.317 56.065 56.400 -0.030 0.000 0.904 91 E CB 0.976 30.665 29.700 -0.019 0.000 1.217 91 E HN 0.351 nan 8.360 nan 0.000 0.438 92 E N -0.545 119.652 120.200 -0.005 0.000 2.238 92 E HA 0.312 4.662 4.350 0.000 0.000 0.267 92 E C -0.458 176.151 176.600 0.015 0.000 0.887 92 E CA -0.609 55.799 56.400 0.014 0.000 0.769 92 E CB 1.569 31.275 29.700 0.009 0.000 1.187 92 E HN 0.575 nan 8.360 nan 0.000 0.416 93 C N 1.337 120.657 119.300 0.033 0.000 4.933 93 C HA -0.249 4.212 4.460 0.000 0.000 0.249 93 C C 2.300 177.315 174.990 0.041 0.000 1.406 93 C CA 1.044 60.078 59.018 0.026 0.000 1.505 93 C CB -2.670 25.069 27.740 -0.001 0.000 1.870 93 C HN 0.964 nan 8.230 nan 0.000 0.651 94 S N 0.679 116.403 115.700 0.040 0.000 2.374 94 S HA 0.365 4.835 4.470 0.000 0.000 0.207 94 S C 1.683 176.318 174.600 0.058 0.000 1.042 94 S CA 2.119 60.339 58.200 0.034 0.000 1.034 94 S CB -0.387 62.819 63.200 0.011 0.000 1.018 94 S HN 2.176 nan 8.310 nan 0.000 0.419 95 G N 0.011 108.846 108.800 0.058 0.000 2.935 95 G HA2 -0.037 3.923 3.960 0.000 0.000 0.213 95 G HA3 -0.037 3.923 3.960 0.000 0.000 0.213 95 G C 0.539 175.432 174.900 -0.012 0.000 0.984 95 G CA -0.212 44.937 45.100 0.081 0.000 0.790 95 G HN 0.448 nan 8.290 nan 0.000 0.538 96 R N 0.263 120.745 120.500 -0.030 0.000 2.893 96 R HA 0.387 4.727 4.340 0.000 0.000 0.317 96 R C 1.583 177.812 176.300 -0.117 0.000 1.239 96 R CA -0.371 55.689 56.100 -0.065 0.000 1.128 96 R CB 0.279 30.555 30.300 -0.040 0.000 1.377 96 R HN 0.207 nan 8.270 nan 0.000 0.583 97 R N -0.332 120.077 120.500 -0.152 0.000 2.308 97 R HA 0.092 4.432 4.340 0.000 0.000 0.202 97 R C -0.743 175.220 176.300 -0.561 0.000 0.898 97 R CA 0.409 56.345 56.100 -0.272 0.000 1.046 97 R CB 0.562 30.770 30.300 -0.153 0.000 1.026 97 R HN 0.059 nan 8.270 nan 0.000 0.512 98 W N 0.180 121.166 121.300 -0.523 0.000 2.998 98 W HA 0.454 5.115 4.660 0.000 0.000 0.335 98 W C -0.966 175.422 176.519 -0.219 0.000 1.110 98 W CA -0.827 56.231 57.345 -0.478 0.000 1.230 98 W CB 1.123 29.965 29.460 -1.030 0.000 1.405 98 W HN -0.177 nan 8.180 nan 0.000 0.493 99 N N 1.716 120.534 118.700 0.197 0.000 2.384 99 N HA 0.324 5.065 4.740 0.000 0.000 0.301 99 N C -0.842 174.713 175.510 0.075 0.000 1.133 99 N CA -0.969 52.167 53.050 0.143 0.000 0.853 99 N CB 1.842 40.346 38.487 0.028 0.000 1.241 99 N HN 0.307 nan 8.380 nan 0.000 0.502 100 K N 1.969 122.270 120.400 -0.165 0.000 2.095 100 K HA 0.162 4.482 4.320 0.000 0.000 0.258 100 K C 1.243 177.686 176.600 -0.262 0.000 1.120 100 K CA -0.051 55.921 56.287 -0.525 0.000 1.026 100 K CB 0.018 32.221 32.500 -0.494 0.000 1.256 100 K HN 0.387 nan 8.250 nan 0.000 0.360 101 L N 0.677 121.794 121.223 -0.176 0.000 2.263 101 L HA -0.239 4.101 4.340 0.000 0.000 0.216 101 L C 1.279 178.138 176.870 -0.019 0.000 1.111 101 L CA 0.749 55.577 54.840 -0.020 0.000 0.773 101 L CB -0.284 41.845 42.059 0.115 0.000 0.906 101 L HN 0.713 nan 8.230 nan 0.000 0.439 102 C N -2.673 116.544 119.300 -0.138 0.000 3.180 102 C HA 0.439 4.899 4.460 0.000 0.000 0.334 102 C C -1.282 173.569 174.990 -0.231 0.000 1.399 102 C CA -0.666 58.280 59.018 -0.119 0.000 1.185 102 C CB 1.404 29.150 27.740 0.009 0.000 1.498 102 C HN 0.158 nan 8.230 nan 0.000 0.426 103 T N 2.338 116.771 114.554 -0.201 0.000 3.105 103 T HA 0.485 4.835 4.350 0.000 0.000 0.321 103 T C -1.263 173.305 174.700 -0.220 0.000 1.135 103 T CA -0.296 61.683 62.100 -0.202 0.000 1.053 103 T CB 1.050 69.836 68.868 -0.136 0.000 1.133 103 T HN 0.604 nan 8.240 nan 0.000 0.463 104 L N 4.500 125.569 121.223 -0.258 0.000 2.353 104 L HA 0.350 4.691 4.340 0.000 0.000 0.269 104 L C 1.601 178.391 176.870 -0.134 0.000 1.085 104 L CA -0.833 53.822 54.840 -0.309 0.000 0.938 104 L CB 0.063 41.822 42.059 -0.500 0.000 1.312 104 L HN 0.663 nan 8.230 nan 0.000 0.429 105 N N 0.259 118.900 118.700 -0.097 0.000 2.512 105 N HA -0.168 4.572 4.740 0.000 0.000 0.183 105 N C 0.646 176.149 175.510 -0.013 0.000 1.073 105 N CA 0.547 53.569 53.050 -0.046 0.000 0.911 105 N CB 0.077 38.541 38.487 -0.039 0.000 0.964 105 N HN 0.490 nan 8.380 nan 0.000 0.447 106 D N 1.011 121.419 120.400 0.014 0.000 2.149 106 D HA -0.135 4.505 4.640 0.000 0.000 0.194 106 D C 0.368 176.690 176.300 0.036 0.000 1.001 106 D CA 1.053 55.084 54.000 0.052 0.000 0.849 106 D CB -0.241 40.642 40.800 0.137 0.000 0.939 106 D HN 0.154 nan 8.370 nan 0.000 0.449 107 S N 0.437 116.158 115.700 0.034 0.000 2.506 107 S HA -0.033 4.437 4.470 0.000 0.000 0.291 107 S C 0.851 175.444 174.600 -0.011 0.000 1.230 107 S CA -0.364 57.834 58.200 -0.002 0.000 1.107 107 S CB 0.124 63.311 63.200 -0.021 0.000 0.942 107 S HN 0.209 nan 8.310 nan 0.000 0.502 108 K N 3.605 123.997 120.400 -0.013 0.000 2.589 108 K HA 0.273 4.593 4.320 0.000 0.000 0.204 108 K C 0.609 177.203 176.600 -0.010 0.000 1.029 108 K CA -0.227 56.053 56.287 -0.010 0.000 1.177 108 K CB -0.218 32.277 32.500 -0.009 0.000 0.902 108 K HN 0.490 nan 8.250 nan 0.000 0.501 109 G N 0.392 109.184 108.800 -0.014 0.000 2.673 109 G HA2 0.218 4.179 3.960 0.000 0.000 0.292 109 G HA3 0.218 4.179 3.960 0.000 0.000 0.292 109 G C -1.212 173.694 174.900 0.010 0.000 1.450 109 G CA -0.983 44.117 45.100 -0.001 0.000 0.837 109 G HN 0.169 nan 8.290 nan 0.000 0.505 110 S N 0.121 115.856 115.700 0.057 0.000 2.544 110 S HA 0.307 4.777 4.470 0.000 0.000 0.290 110 S C 0.493 175.144 174.600 0.086 0.000 1.276 110 S CA -0.299 57.964 58.200 0.105 0.000 1.075 110 S CB 0.405 63.746 63.200 0.234 0.000 0.849 110 S HN 0.553 nan 8.310 nan 0.000 0.494 111 L N 2.583 123.777 121.223 -0.047 0.000 2.439 111 L HA 0.316 4.656 4.340 0.000 0.000 0.261 111 L C 0.570 177.333 176.870 -0.178 0.000 1.153 111 L CA -0.435 54.346 54.840 -0.098 0.000 0.808 111 L CB 0.334 42.298 42.059 -0.159 0.000 1.126 111 L HN 0.768 nan 8.230 nan 0.000 0.460 112 Y N -0.852 119.302 120.300 -0.244 0.000 2.652 112 Y HA 0.212 4.762 4.550 0.001 0.000 0.275 112 Y C 0.823 176.639 175.900 -0.140 0.000 1.133 112 Y CA -0.077 57.913 58.100 -0.184 0.000 1.246 112 Y CB 1.045 39.487 38.460 -0.030 0.000 1.334 112 Y HN 0.543 nan 8.280 nan 0.000 0.493 113 S N -0.223 115.497 115.700 0.034 0.000 2.543 113 S HA 0.634 5.104 4.470 0.000 0.000 0.271 113 S C -2.136 172.451 174.600 -0.022 0.000 1.148 113 S CA -0.576 57.633 58.200 0.014 0.000 0.914 113 S CB 1.367 64.617 63.200 0.083 0.000 1.096 113 S HN -0.087 nan 8.310 nan 0.000 0.471 114 V N 5.559 125.453 119.914 -0.033 0.000 2.569 114 V HA 0.779 4.900 4.120 0.000 0.000 0.301 114 V C -1.767 174.310 176.094 -0.027 0.000 1.044 114 V CA -0.456 61.808 62.300 -0.059 0.000 0.874 114 V CB 1.662 33.407 31.823 -0.130 0.000 1.002 114 V HN 0.835 nan 8.190 nan 0.000 0.424 115 K N 5.685 126.118 120.400 0.055 0.000 2.427 115 K HA 0.513 4.834 4.320 0.000 0.000 0.252 115 K C -1.099 175.642 176.600 0.236 0.000 0.931 115 K CA -0.433 55.961 56.287 0.177 0.000 0.793 115 K CB 2.126 34.825 32.500 0.331 0.000 1.211 115 K HN 0.568 nan 8.250 nan 0.000 0.426 116 F N 1.514 121.573 119.950 0.183 0.000 2.495 116 F HA 0.214 4.741 4.527 0.000 0.000 0.365 116 F C 1.316 176.882 175.800 -0.390 0.000 1.090 116 F CA -0.033 57.968 58.000 0.001 0.000 1.235 116 F CB 0.591 39.620 39.000 0.048 0.000 1.119 116 F HN 0.577 nan 8.300 nan 0.000 0.562 117 A N 5.677 128.035 122.820 -0.770 0.000 2.429 117 A HA 0.380 4.700 4.320 0.000 0.000 0.242 117 A C -2.275 174.881 177.584 -0.714 0.000 1.088 117 A CA -1.219 49.679 52.037 -1.897 0.000 0.784 117 A CB -0.561 17.050 19.000 -2.314 0.000 1.038 117 A HN 0.517 nan 8.150 nan 0.000 0.501 118 P HA 0.152 nan 4.420 nan 0.000 0.268 118 P C 0.668 177.867 177.300 -0.169 0.000 1.208 118 P CA 0.767 63.760 63.100 -0.178 0.000 0.777 118 P CB 0.608 32.307 31.700 -0.001 0.000 0.875 119 A N 3.019 125.832 122.820 -0.012 0.000 1.972 119 A HA -0.221 4.100 4.320 0.000 0.000 0.219 119 A C 1.784 179.390 177.584 0.037 0.000 1.169 119 A CA 1.559 53.628 52.037 0.054 0.000 0.635 119 A CB -1.507 17.490 19.000 -0.006 0.000 0.810 119 A HN 0.788 nan 8.150 nan 0.000 0.446 120 H N -0.631 118.398 119.070 -0.067 0.000 2.545 120 H HA 0.087 4.644 4.556 0.000 0.000 0.282 120 H C 1.404 176.712 175.328 -0.033 0.000 1.020 120 H CA 1.247 57.262 56.048 -0.056 0.000 1.243 120 H CB -0.466 29.240 29.762 -0.094 0.000 1.377 120 H HN 0.479 nan 8.280 nan 0.000 0.581 121 L N -0.312 120.599 121.223 -0.519 0.000 2.463 121 L HA 0.308 4.648 4.340 0.000 0.000 0.219 121 L C 1.306 178.068 176.870 -0.180 0.000 1.088 121 L CA 0.429 55.040 54.840 -0.381 0.000 0.849 121 L CB 0.379 42.157 42.059 -0.468 0.000 1.012 121 L HN 0.613 nan 8.230 nan 0.000 0.468 122 G N 0.203 108.930 108.800 -0.120 0.000 2.250 122 G HA2 -0.081 3.879 3.960 0.000 0.000 0.252 122 G HA3 -0.081 3.879 3.960 0.000 0.000 0.252 122 G C -1.742 172.983 174.900 -0.291 0.000 1.325 122 G CA -0.677 44.371 45.100 -0.087 0.000 1.091 122 G HN -0.147 nan 8.290 nan 0.000 0.476 123 L N 1.312 122.230 121.223 -0.508 0.000 2.417 123 L HA 0.738 5.078 4.340 0.000 0.000 0.258 123 L C 0.270 177.109 176.870 -0.052 0.000 1.088 123 L CA -0.261 54.224 54.840 -0.591 0.000 0.975 123 L CB 0.214 41.710 42.059 -0.939 0.000 1.341 123 L HN 0.628 nan 8.230 nan 0.000 0.431 124 K N 2.908 123.339 120.400 0.052 0.000 2.306 124 K HA 0.882 5.202 4.320 0.000 0.000 0.236 124 K C -1.649 175.133 176.600 0.302 0.000 1.013 124 K CA -0.939 55.463 56.287 0.192 0.000 0.857 124 K CB 1.865 34.335 32.500 -0.051 0.000 1.214 124 K HN 0.395 nan 8.250 nan 0.000 0.449 125 L N -1.731 119.659 121.223 0.277 0.000 2.612 125 L HA 0.775 5.115 4.340 0.000 0.000 0.256 125 L C -1.720 175.300 176.870 0.251 0.000 0.949 125 L CA -0.716 54.232 54.840 0.180 0.000 0.867 125 L CB 1.452 43.367 42.059 -0.240 0.000 1.417 125 L HN 0.577 nan 8.230 nan 0.000 0.414 126 A N 0.976 123.986 122.820 0.317 0.000 2.354 126 A HA 1.010 5.330 4.320 0.000 0.000 0.321 126 A C -0.424 177.138 177.584 -0.037 0.000 1.125 126 A CA -0.026 52.066 52.037 0.092 0.000 0.799 126 A CB 1.501 20.494 19.000 -0.012 0.000 1.293 126 A HN 2.136 nan 8.150 nan 0.000 0.452 127 C N 0.404 119.629 119.300 -0.125 0.000 2.931 127 C HA 0.718 5.178 4.460 0.000 0.000 0.370 127 C C -1.460 173.446 174.990 -0.140 0.000 1.071 127 C CA -0.782 58.167 59.018 -0.115 0.000 1.266 127 C CB -0.007 27.671 27.740 -0.104 0.000 1.691 127 C HN 1.085 nan 8.230 nan 0.000 0.511 128 L N 3.742 124.892 121.223 -0.122 0.000 2.313 128 L HA 0.903 5.243 4.340 0.000 0.000 0.283 128 L C 0.466 177.174 176.870 -0.271 0.000 1.013 128 L CA 0.501 55.235 54.840 -0.176 0.000 0.816 128 L CB 1.487 43.478 42.059 -0.113 0.000 1.236 128 L HN 1.207 nan 8.230 nan 0.000 0.419 129 G N 2.378 110.981 108.800 -0.329 0.000 2.642 129 G HA2 0.127 4.087 3.960 0.000 0.000 0.291 129 G HA3 0.127 4.087 3.960 0.000 0.000 0.291 129 G C 0.346 174.852 174.900 -0.655 0.000 1.345 129 G CA -0.344 44.560 45.100 -0.326 0.000 1.043 129 G HN 0.672 nan 8.290 nan 0.000 0.528 130 N N -0.034 118.463 118.700 -0.338 0.000 2.409 130 N HA -0.104 4.636 4.740 0.000 0.000 0.179 130 N C 1.235 176.671 175.510 -0.123 0.000 1.032 130 N CA 1.258 54.140 53.050 -0.280 0.000 0.898 130 N CB 0.043 38.587 38.487 0.094 0.000 0.971 130 N HN 0.548 nan 8.380 nan 0.000 0.441 131 D N -0.278 120.054 120.400 -0.113 0.000 2.378 131 D HA 0.006 4.646 4.640 0.000 0.000 0.227 131 D C 1.040 177.312 176.300 -0.047 0.000 1.012 131 D CA 0.658 54.627 54.000 -0.052 0.000 0.905 131 D CB -0.886 39.886 40.800 -0.046 0.000 0.895 131 D HN 0.202 nan 8.370 nan 0.000 0.532 132 G N 0.630 109.377 108.800 -0.088 0.000 2.273 132 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 132 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 132 G C -0.025 174.852 174.900 -0.038 0.000 1.047 132 G CA 0.301 45.397 45.100 -0.005 0.000 0.869 132 G HN 0.497 nan 8.290 nan 0.000 0.502 133 I N -0.270 120.242 120.570 -0.096 0.000 2.418 133 I HA 0.435 4.606 4.170 0.000 0.000 0.287 133 I C 0.181 176.213 176.117 -0.141 0.000 1.008 133 I CA -1.202 60.038 61.300 -0.100 0.000 1.104 133 I CB 1.625 39.572 38.000 -0.089 0.000 1.264 133 I HN 0.053 nan 8.210 nan 0.000 0.438 134 L N 7.549 128.676 121.223 -0.161 0.000 2.395 134 L HA 0.473 4.813 4.340 0.000 0.000 0.269 134 L C -0.327 176.396 176.870 -0.245 0.000 1.133 134 L CA 0.365 55.079 54.840 -0.209 0.000 0.812 134 L CB 0.403 42.302 42.059 -0.267 0.000 1.125 134 L HN 0.538 nan 8.230 nan 0.000 0.452 135 R N 5.536 125.857 120.500 -0.298 0.000 2.533 135 R HA 0.542 4.882 4.340 0.000 0.000 0.288 135 R C -1.601 174.385 176.300 -0.523 0.000 1.039 135 R CA -0.726 55.118 56.100 -0.427 0.000 0.909 135 R CB 1.402 31.398 30.300 -0.507 0.000 1.195 135 R HN 0.538 nan 8.270 nan 0.000 0.438 136 L N 4.224 125.190 121.223 -0.428 0.000 2.298 136 L HA 0.499 4.839 4.340 0.000 0.000 0.284 136 L C -1.015 175.745 176.870 -0.183 0.000 1.013 136 L CA -0.846 53.857 54.840 -0.228 0.000 0.824 136 L CB 0.532 42.573 42.059 -0.031 0.000 1.221 136 L HN 0.456 nan 8.230 nan 0.000 0.418 137 Y N 1.791 122.163 120.300 0.119 0.000 2.457 137 Y HA 0.579 5.130 4.550 0.000 0.000 0.333 137 Y C -0.041 176.099 175.900 0.399 0.000 1.119 137 Y CA -1.604 56.616 58.100 0.201 0.000 1.143 137 Y CB 1.567 40.085 38.460 0.097 0.000 1.230 137 Y HN 0.512 nan 8.280 nan 0.000 0.469 138 D N -0.168 120.641 120.400 0.682 0.000 2.726 138 D HA 0.307 4.947 4.640 0.000 0.000 0.203 138 D C -1.300 174.975 176.300 -0.041 0.000 1.297 138 D CA -0.697 53.564 54.000 0.435 0.000 0.863 138 D CB 0.972 41.876 40.800 0.173 0.000 1.669 138 D HN 0.642 nan 8.370 nan 0.000 0.561 139 A N 2.679 125.014 122.820 -0.808 0.000 2.639 139 A HA 0.160 4.480 4.320 0.000 0.000 0.295 139 A C 1.525 178.837 177.584 -0.453 0.000 1.443 139 A CA -0.437 51.069 52.037 -0.884 0.000 1.117 139 A CB -0.386 17.776 19.000 -1.395 0.000 1.098 139 A HN 0.602 nan 8.150 nan 0.000 0.552 140 L N 1.585 122.661 121.223 -0.245 0.000 2.123 140 L HA -0.188 4.152 4.340 0.000 0.000 0.217 140 L C 1.269 178.041 176.870 -0.163 0.000 1.081 140 L CA 2.242 56.990 54.840 -0.153 0.000 0.772 140 L CB -0.062 41.943 42.059 -0.089 0.000 0.890 140 L HN 0.769 nan 8.230 nan 0.000 0.437 141 E N -1.234 118.850 120.200 -0.194 0.000 2.102 141 E HA 0.181 4.532 4.350 0.000 0.000 0.263 141 E C -1.818 174.667 176.600 -0.192 0.000 0.894 141 E CA -1.939 54.368 56.400 -0.155 0.000 0.746 141 E CB 1.341 30.971 29.700 -0.117 0.000 1.129 141 E HN 0.050 nan 8.360 nan 0.000 0.416 142 P HA -0.212 nan 4.420 nan 0.000 0.220 142 P C 1.003 178.253 177.300 -0.084 0.000 1.144 142 P CA 1.266 64.291 63.100 -0.125 0.000 0.800 142 P CB 0.253 31.956 31.700 0.004 0.000 0.772 143 S N -1.970 113.685 115.700 -0.076 0.000 2.371 143 S HA -0.107 4.364 4.470 0.000 0.000 0.224 143 S C 1.140 175.698 174.600 -0.069 0.000 1.029 143 S CA 0.771 58.938 58.200 -0.056 0.000 0.978 143 S CB -0.732 62.440 63.200 -0.046 0.000 0.833 143 S HN 0.130 nan 8.310 nan 0.000 0.466 144 D N 1.411 121.749 120.400 -0.103 0.000 2.485 144 D HA 0.248 4.888 4.640 0.000 0.000 0.221 144 D C -0.748 175.459 176.300 -0.156 0.000 1.112 144 D CA -0.475 53.463 54.000 -0.103 0.000 0.911 144 D CB 0.473 41.214 40.800 -0.098 0.000 1.019 144 D HN 0.131 nan 8.370 nan 0.000 0.516 145 L N 4.301 125.461 121.223 -0.105 0.000 2.821 145 L HA 0.241 4.582 4.340 0.000 0.000 0.239 145 L C 1.829 178.705 176.870 0.011 0.000 1.391 145 L CA 0.169 54.950 54.840 -0.097 0.000 1.231 145 L CB -0.309 41.757 42.059 0.012 0.000 1.598 145 L HN 0.239 nan 8.230 nan 0.000 0.428 146 R N -1.349 119.120 120.500 -0.051 0.000 2.635 146 R HA 0.197 4.537 4.340 0.000 0.000 0.241 146 R C 0.209 176.552 176.300 0.072 0.000 0.941 146 R CA 0.246 56.383 56.100 0.062 0.000 1.014 146 R CB 0.778 31.089 30.300 0.018 0.000 1.517 146 R HN 0.407 nan 8.270 nan 0.000 0.594 147 S N 0.243 115.890 115.700 -0.089 0.000 2.461 147 S HA 0.444 4.914 4.470 0.000 0.000 0.322 147 S C -0.960 173.540 174.600 -0.166 0.000 1.063 147 S CA -0.780 57.386 58.200 -0.055 0.000 1.120 147 S CB 0.384 63.541 63.200 -0.071 0.000 0.968 147 S HN 0.116 nan 8.310 nan 0.000 0.467 148 W N 1.946 123.202 121.300 -0.073 0.000 2.520 148 W HA 0.564 5.224 4.660 0.000 0.000 0.323 148 W C 0.241 176.740 176.519 -0.033 0.000 1.062 148 W CA -0.470 56.845 57.345 -0.050 0.000 1.215 148 W CB 1.612 31.018 29.460 -0.089 0.000 1.340 148 W HN 0.522 nan 8.180 nan 0.000 0.516 149 T N 2.654 117.342 114.554 0.223 0.000 2.952 149 T HA 0.474 4.824 4.350 0.000 0.000 0.286 149 T C -0.561 174.315 174.700 0.294 0.000 1.024 149 T CA -0.881 61.326 62.100 0.178 0.000 1.029 149 T CB 1.030 69.952 68.868 0.090 0.000 1.094 149 T HN 0.219 nan 8.240 nan 0.000 0.515 150 L N 2.424 123.788 121.223 0.235 0.000 2.328 150 L HA 0.192 4.533 4.340 0.000 0.000 0.280 150 L C 1.380 178.311 176.870 0.101 0.000 1.111 150 L CA -0.154 54.826 54.840 0.234 0.000 0.909 150 L CB 0.207 42.378 42.059 0.187 0.000 1.277 150 L HN 0.835 nan 8.230 nan 0.000 0.433 151 T N 0.972 115.576 114.554 0.083 0.000 2.564 151 T HA -0.060 4.290 4.350 0.000 0.000 0.259 151 T C 0.694 175.383 174.700 -0.020 0.000 1.087 151 T CA 1.016 63.136 62.100 0.033 0.000 1.184 151 T CB 0.164 69.059 68.868 0.045 0.000 0.864 151 T HN 0.524 nan 8.240 nan 0.000 0.403 152 S N 0.172 115.832 115.700 -0.065 0.000 2.600 152 S HA 0.576 5.047 4.470 0.000 0.000 0.300 152 S C -0.733 173.775 174.600 -0.153 0.000 1.087 152 S CA -0.782 57.352 58.200 -0.111 0.000 0.965 152 S CB 2.445 65.560 63.200 -0.141 0.000 1.089 152 S HN 0.456 nan 8.310 nan 0.000 0.496 153 E N 1.828 121.937 120.200 -0.151 0.000 2.759 153 E HA 0.227 4.577 4.350 0.000 0.000 0.318 153 E C -1.308 175.200 176.600 -0.155 0.000 1.093 153 E CA -0.308 55.999 56.400 -0.154 0.000 0.762 153 E CB 0.352 29.990 29.700 -0.102 0.000 1.543 153 E HN 0.442 nan 8.360 nan 0.000 0.381 154 M N 1.968 121.442 119.600 -0.210 0.000 2.409 154 M HA 0.413 4.893 4.480 0.000 0.000 0.329 154 M C -0.183 176.028 176.300 -0.147 0.000 1.180 154 M CA -0.474 54.702 55.300 -0.208 0.000 1.053 154 M CB 1.494 33.871 32.600 -0.372 0.000 1.586 154 M HN 0.210 nan 8.290 nan 0.000 0.461 155 K N 1.271 121.621 120.400 -0.083 0.000 2.244 155 K HA 0.446 4.767 4.320 0.000 0.000 0.260 155 K C 0.090 176.697 176.600 0.012 0.000 0.951 155 K CA -0.401 55.862 56.287 -0.039 0.000 0.826 155 K CB 1.974 34.459 32.500 -0.025 0.000 1.108 155 K HN 0.471 nan 8.250 nan 0.000 0.433 156 V N 4.486 124.423 119.914 0.037 0.000 2.261 156 V HA 0.036 4.156 4.120 0.000 0.000 0.235 156 V C 1.055 177.182 176.094 0.055 0.000 1.044 156 V CA 0.980 63.332 62.300 0.086 0.000 1.007 156 V CB -0.244 31.643 31.823 0.106 0.000 0.647 156 V HN 0.721 nan 8.190 nan 0.000 0.462 157 L N -2.263 118.988 121.223 0.047 0.000 2.741 157 L HA 0.338 4.678 4.340 0.000 0.000 0.256 157 L C -0.093 176.795 176.870 0.030 0.000 1.084 157 L CA -0.402 54.454 54.840 0.027 0.000 1.021 157 L CB 1.821 43.886 42.059 0.009 0.000 1.588 157 L HN 0.314 nan 8.230 nan 0.000 0.368 158 S N -0.156 115.553 115.700 0.015 0.000 2.606 158 S HA 0.412 4.883 4.470 0.000 0.000 0.257 158 S C -0.309 174.308 174.600 0.029 0.000 1.327 158 S CA -0.148 58.062 58.200 0.016 0.000 0.984 158 S CB 0.561 63.763 63.200 0.002 0.000 0.941 158 S HN 0.321 nan 8.310 nan 0.000 0.576 159 I N 1.526 122.113 120.570 0.028 0.000 2.953 159 I HA 0.311 4.481 4.170 0.000 0.000 0.325 159 I C -1.642 174.488 176.117 0.021 0.000 1.421 159 I CA -1.199 60.126 61.300 0.042 0.000 0.845 159 I CB -0.099 37.934 38.000 0.055 0.000 2.186 159 I HN 0.614 nan 8.210 nan 0.000 0.604 168 D N 0.546 120.611 120.400 -0.558 0.000 2.753 168 D HA 0.786 5.427 4.640 0.000 0.000 0.224 168 D C -1.515 174.337 176.300 -0.746 0.000 1.213 168 D CA -0.162 53.592 54.000 -0.410 0.000 0.833 168 D CB 1.836 42.529 40.800 -0.178 0.000 1.607 168 D HN 0.379 nan 8.370 nan 0.000 0.463 169 F N 0.327 120.150 119.950 -0.210 0.000 2.726 169 F HA 0.694 5.221 4.527 0.000 0.000 0.324 169 F C 0.034 175.821 175.800 -0.023 0.000 1.140 169 F CA -0.508 57.407 58.000 -0.142 0.000 0.964 169 F CB 1.448 40.340 39.000 -0.181 0.000 1.399 169 F HN 0.639 nan 8.300 nan 0.000 0.491 170 C N 0.096 119.515 119.300 0.198 0.000 2.753 170 C HA 0.738 5.198 4.460 0.000 0.000 0.305 170 C C -1.854 173.180 174.990 0.075 0.000 1.253 170 C CA -1.788 57.304 59.018 0.123 0.000 1.206 170 C CB 0.364 28.164 27.740 0.100 0.000 1.276 170 C HN 1.251 nan 8.230 nan 0.000 0.477 171 L N -1.375 119.889 121.223 0.068 0.000 2.892 171 L HA 0.982 5.322 4.340 0.000 0.000 0.269 171 L C -0.677 176.247 176.870 0.091 0.000 1.058 171 L CA -0.345 54.519 54.840 0.040 0.000 0.923 171 L CB 1.350 43.390 42.059 -0.032 0.000 1.518 171 L HN 1.310 nan 8.230 nan 0.000 0.402 172 S N -0.710 115.046 115.700 0.094 0.000 2.584 172 S HA 0.555 5.026 4.470 0.000 0.000 0.280 172 S C -1.412 173.306 174.600 0.197 0.000 1.162 172 S CA -0.587 57.742 58.200 0.216 0.000 0.951 172 S CB 0.690 64.070 63.200 0.299 0.000 1.108 172 S HN 0.590 nan 8.310 nan 0.000 0.464 173 W N 2.476 123.819 121.300 0.072 0.000 1.716 173 W HA 0.446 5.106 4.660 0.000 0.000 0.389 173 W C 0.930 177.209 176.519 -0.399 0.000 1.745 173 W CA -0.361 56.918 57.345 -0.109 0.000 1.911 173 W CB 0.125 29.534 29.460 -0.086 0.000 1.416 173 W HN 0.660 nan 8.180 nan 0.000 0.750 174 C N 3.315 122.335 119.300 -0.466 0.000 2.250 174 C HA 0.339 4.799 4.460 0.000 0.000 0.319 174 C C -0.987 173.740 174.990 -0.438 0.000 1.124 174 C CA -2.230 56.067 59.018 -1.201 0.000 1.527 174 C CB -0.872 25.887 27.740 -1.635 0.000 2.001 174 C HN 0.354 nan 8.230 nan 0.000 0.435 175 P HA -0.152 nan 4.420 nan 0.000 0.217 175 P C 0.729 177.937 177.300 -0.153 0.000 1.162 175 P CA 1.250 64.296 63.100 -0.091 0.000 0.901 175 P CB -0.004 31.675 31.700 -0.035 0.000 0.793 176 S N -0.290 115.279 115.700 -0.218 0.000 3.074 176 S HA -0.175 4.295 4.470 0.000 0.000 0.359 176 S C 1.432 175.723 174.600 -0.515 0.000 1.207 176 S CA -0.034 57.987 58.200 -0.298 0.000 1.061 176 S CB -0.341 62.724 63.200 -0.225 0.000 0.769 176 S HN 0.056 nan 8.310 nan 0.000 0.512 177 R N 3.486 123.492 120.500 -0.822 0.000 2.276 177 R HA 0.026 4.366 4.340 0.000 0.000 0.203 177 R C 0.013 175.795 176.300 -0.864 0.000 1.017 177 R CA 0.919 56.221 56.100 -1.330 0.000 1.010 177 R CB -0.075 29.523 30.300 -1.170 0.000 0.900 177 R HN 0.720 nan 8.270 nan 0.000 0.469 178 F N -0.584 119.230 119.950 -0.226 0.000 2.647 178 F HA 0.346 4.874 4.527 0.000 0.000 0.300 178 F C 0.227 176.007 175.800 -0.032 0.000 1.106 178 F CA -0.414 57.554 58.000 -0.053 0.000 1.313 178 F CB 0.462 39.493 39.000 0.052 0.000 1.007 178 F HN -0.204 nan 8.300 nan 0.000 0.536 179 S N 1.513 117.198 115.700 -0.025 0.000 2.526 179 S HA 0.557 5.028 4.470 0.000 0.000 0.293 179 S C -2.714 171.884 174.600 -0.003 0.000 1.092 179 S CA -1.667 56.457 58.200 -0.128 0.000 0.980 179 S CB 1.229 64.226 63.200 -0.338 0.000 1.048 179 S HN -0.104 nan 8.310 nan 0.000 0.483 180 P HA -0.010 nan 4.420 nan 0.000 0.261 180 P C -0.217 177.120 177.300 0.061 0.000 1.183 180 P CA 0.113 63.264 63.100 0.085 0.000 0.761 180 P CB 0.075 31.836 31.700 0.102 0.000 0.785 181 E N 4.308 124.563 120.200 0.092 0.000 2.829 181 E HA -0.117 4.233 4.350 0.000 0.000 0.264 181 E C -0.312 176.323 176.600 0.058 0.000 0.922 181 E CA 0.587 57.038 56.400 0.085 0.000 0.960 181 E CB 0.170 29.928 29.700 0.097 0.000 0.918 181 E HN 0.453 nan 8.360 nan 0.000 0.497 182 K N 3.077 123.477 120.400 0.001 0.000 2.587 182 K HA 0.523 4.843 4.320 0.000 0.000 0.276 182 K C -1.780 174.702 176.600 -0.196 0.000 0.956 182 K CA -1.057 55.194 56.287 -0.060 0.000 0.857 182 K CB 1.024 33.500 32.500 -0.040 0.000 1.431 182 K HN 0.316 nan 8.250 nan 0.000 0.420 183 L N 0.564 121.702 121.223 -0.142 0.000 2.431 183 L HA 0.751 5.091 4.340 0.000 0.000 0.266 183 L C -1.643 175.256 176.870 0.048 0.000 0.978 183 L CA -0.334 54.352 54.840 -0.257 0.000 0.822 183 L CB 2.145 43.766 42.059 -0.730 0.000 1.310 183 L HN 0.922 nan 8.230 nan 0.000 0.409 184 A N 5.013 127.937 122.820 0.174 0.000 2.258 184 A HA 0.770 5.090 4.320 0.000 0.000 0.316 184 A C -1.069 176.538 177.584 0.038 0.000 1.279 184 A CA -0.470 51.666 52.037 0.166 0.000 0.876 184 A CB 0.774 19.936 19.000 0.269 0.000 1.170 184 A HN 0.613 nan 8.150 nan 0.000 0.520 185 V N 2.181 122.094 119.914 -0.002 0.000 2.581 185 V HA 0.756 4.877 4.120 0.000 0.000 0.303 185 V C 0.299 176.362 176.094 -0.052 0.000 1.041 185 V CA -0.386 61.916 62.300 0.005 0.000 0.907 185 V CB 1.867 33.745 31.823 0.092 0.000 0.994 185 V HN 1.050 nan 8.190 nan 0.000 0.442 186 S N 2.328 117.998 115.700 -0.050 0.000 2.605 186 S HA 0.842 5.312 4.470 0.000 0.000 0.308 186 S C -0.579 173.946 174.600 -0.125 0.000 1.113 186 S CA -0.293 57.828 58.200 -0.132 0.000 1.049 186 S CB 1.637 64.722 63.200 -0.191 0.000 1.001 186 S HN 1.428 nan 8.310 nan 0.000 0.480 187 A N 4.965 127.682 122.820 -0.173 0.000 2.293 187 A HA 0.764 5.084 4.320 0.000 0.000 0.312 187 A C 0.641 177.987 177.584 -0.395 0.000 1.309 187 A CA -0.787 51.068 52.037 -0.304 0.000 0.839 187 A CB -0.402 18.537 19.000 -0.101 0.000 1.155 187 A HN 1.414 nan 8.150 nan 0.000 0.501 188 L N 0.428 121.332 121.223 -0.533 0.000 5.895 188 L HA -0.346 3.995 4.340 0.000 0.000 0.053 188 L C 1.355 178.055 176.870 -0.283 0.000 2.741 188 L CA 1.761 56.361 54.840 -0.401 0.000 1.500 188 L CB -0.897 40.952 42.059 -0.350 0.000 2.928 188 L HN 0.768 nan 8.230 nan 0.000 1.023 189 E N 0.527 120.599 120.200 -0.212 0.000 2.437 189 E HA 0.096 4.446 4.350 0.000 0.000 0.189 189 E C 0.086 176.594 176.600 -0.155 0.000 1.054 189 E CA -0.057 56.252 56.400 -0.152 0.000 0.874 189 E CB 0.356 29.999 29.700 -0.095 0.000 1.011 189 E HN 0.211 nan 8.360 nan 0.000 0.474 190 Q N 0.153 119.828 119.800 -0.208 0.000 2.297 190 Q HA 0.679 5.020 4.340 0.000 0.000 0.269 190 Q C -0.923 174.910 176.000 -0.278 0.000 1.051 190 Q CA -0.737 54.950 55.803 -0.195 0.000 0.869 190 Q CB 2.401 31.052 28.738 -0.146 0.000 1.346 190 Q HN 0.078 nan 8.270 nan 0.000 0.457 191 A N 2.185 124.849 122.820 -0.259 0.000 2.497 191 A HA 0.596 4.917 4.320 0.000 0.000 0.280 191 A C -1.110 176.318 177.584 -0.259 0.000 1.065 191 A CA -0.471 51.388 52.037 -0.297 0.000 0.781 191 A CB 0.547 19.294 19.000 -0.421 0.000 1.289 191 A HN 0.579 nan 8.150 nan 0.000 0.415 192 I N 2.859 123.273 120.570 -0.261 0.000 2.569 192 I HA 0.486 4.656 4.170 0.000 0.000 0.296 192 I C -0.512 175.357 176.117 -0.414 0.000 1.028 192 I CA -0.700 60.387 61.300 -0.356 0.000 1.082 192 I CB 2.135 39.863 38.000 -0.454 0.000 1.264 192 I HN 0.513 nan 8.210 nan 0.000 0.429 193 I N 5.149 125.492 120.570 -0.379 0.000 2.392 193 I HA 0.330 4.500 4.170 0.000 0.000 0.295 193 I C -1.136 174.796 176.117 -0.308 0.000 0.985 193 I CA -0.571 60.601 61.300 -0.213 0.000 1.221 193 I CB 1.306 39.274 38.000 -0.053 0.000 1.366 193 I HN 0.380 nan 8.210 nan 0.000 0.467 194 Y N 4.262 124.573 120.300 0.018 0.000 2.429 194 Y HA 0.515 5.065 4.550 0.000 0.000 0.342 194 Y C -0.026 175.881 175.900 0.012 0.000 1.004 194 Y CA -0.622 57.474 58.100 -0.006 0.000 1.075 194 Y CB 1.777 40.190 38.460 -0.078 0.000 1.214 194 Y HN 0.454 nan 8.280 nan 0.000 0.455 195 Q N 1.633 121.566 119.800 0.222 0.000 2.423 195 Q HA 0.563 4.903 4.340 0.000 0.000 0.278 195 Q C -1.144 174.945 176.000 0.148 0.000 1.097 195 Q CA -1.351 54.545 55.803 0.154 0.000 0.809 195 Q CB 2.025 30.850 28.738 0.145 0.000 1.391 195 Q HN 0.659 nan 8.270 nan 0.000 0.428 196 R N 0.424 120.994 120.500 0.118 0.000 2.543 196 R HA 0.464 4.805 4.340 0.000 0.000 0.277 196 R C -0.201 176.188 176.300 0.148 0.000 1.074 196 R CA 0.636 56.799 56.100 0.105 0.000 1.076 196 R CB 0.827 31.180 30.300 0.089 0.000 0.993 196 R HN 0.694 nan 8.270 nan 0.000 0.459 197 G N 1.619 110.523 108.800 0.173 0.000 2.511 197 G HA2 0.174 4.134 3.960 0.000 0.000 0.316 197 G HA3 0.174 4.134 3.960 0.000 0.000 0.316 197 G C -0.147 174.839 174.900 0.144 0.000 1.210 197 G CA -0.591 44.655 45.100 0.243 0.000 0.969 197 G HN 0.535 nan 8.290 nan 0.000 0.492 198 K N 0.444 120.919 120.400 0.125 0.000 2.147 198 K HA -0.082 4.238 4.320 0.000 0.000 0.205 198 K C 1.599 178.248 176.600 0.082 0.000 1.049 198 K CA 1.343 57.683 56.287 0.088 0.000 0.936 198 K CB -0.059 32.483 32.500 0.069 0.000 0.722 198 K HN 0.734 nan 8.250 nan 0.000 0.446 199 D N -0.290 120.171 120.400 0.102 0.000 2.336 199 D HA 0.010 4.650 4.640 0.000 0.000 0.229 199 D C 0.989 177.321 176.300 0.054 0.000 1.061 199 D CA 0.690 54.738 54.000 0.080 0.000 0.875 199 D CB -0.105 40.757 40.800 0.102 0.000 0.904 199 D HN 0.226 nan 8.370 nan 0.000 0.525 200 G N 0.803 109.636 108.800 0.055 0.000 2.155 200 G HA2 -0.318 3.643 3.960 0.000 0.000 0.257 200 G HA3 -0.318 3.643 3.960 0.000 0.000 0.257 200 G C 0.050 174.946 174.900 -0.006 0.000 0.983 200 G CA 0.458 45.576 45.100 0.030 0.000 0.676 200 G HN 0.471 nan 8.290 nan 0.000 0.528 201 K N -0.494 119.882 120.400 -0.039 0.000 2.267 201 K HA 0.723 5.043 4.320 0.000 0.000 0.246 201 K C 0.675 177.122 176.600 -0.255 0.000 0.954 201 K CA -1.045 55.154 56.287 -0.146 0.000 0.824 201 K CB 1.776 34.167 32.500 -0.182 0.000 1.167 201 K HN 0.096 nan 8.250 nan 0.000 0.431 202 L N 2.419 123.474 121.223 -0.279 0.000 2.464 202 L HA 0.236 4.576 4.340 0.000 0.000 0.264 202 L C 0.141 176.775 176.870 -0.393 0.000 1.199 202 L CA 0.030 54.723 54.840 -0.246 0.000 0.818 202 L CB 0.238 42.140 42.059 -0.262 0.000 1.102 202 L HN 0.527 nan 8.230 nan 0.000 0.473 203 H N -0.091 119.044 119.070 0.108 0.000 3.037 203 H HA 0.277 4.833 4.556 0.000 0.000 0.355 203 H C -1.157 174.336 175.328 0.274 0.000 1.263 203 H CA -0.601 55.538 56.048 0.152 0.000 1.129 203 H CB 2.191 32.008 29.762 0.092 0.000 1.861 203 H HN 0.151 nan 8.280 nan 0.000 0.546 204 V N 2.051 122.170 119.914 0.342 0.000 2.372 204 V HA 0.180 4.300 4.120 0.000 0.000 0.261 204 V C 1.201 177.324 176.094 0.048 0.000 1.055 204 V CA 0.262 62.626 62.300 0.107 0.000 0.930 204 V CB 0.447 32.284 31.823 0.024 0.000 1.031 204 V HN 0.938 nan 8.190 nan 0.000 0.479 205 A N 4.101 126.932 122.820 0.019 0.000 2.030 205 A HA 0.723 5.043 4.320 0.000 0.000 0.215 205 A C 1.035 178.611 177.584 -0.013 0.000 1.164 205 A CA 0.991 53.045 52.037 0.028 0.000 0.697 205 A CB 0.136 19.178 19.000 0.069 0.000 0.827 205 A HN 1.374 nan 8.150 nan 0.000 0.457 206 A N -1.470 121.308 122.820 -0.070 0.000 2.489 206 A HA 0.579 4.899 4.320 0.000 0.000 0.293 206 A C -1.412 176.085 177.584 -0.145 0.000 1.004 206 A CA -0.786 51.202 52.037 -0.081 0.000 0.626 206 A CB 0.438 19.408 19.000 -0.050 0.000 1.345 206 A HN 0.119 nan 8.150 nan 0.000 0.447 207 K N 0.116 120.436 120.400 -0.135 0.000 2.385 207 K HA 0.697 5.017 4.320 0.000 0.000 0.248 207 K C -1.355 175.130 176.600 -0.190 0.000 0.955 207 K CA -0.645 55.539 56.287 -0.172 0.000 0.816 207 K CB 2.257 34.679 32.500 -0.131 0.000 1.250 207 K HN 0.509 nan 8.250 nan 0.000 0.434 208 L N 4.161 125.214 121.223 -0.282 0.000 2.272 208 L HA 0.332 4.673 4.340 0.000 0.000 0.284 208 L C -2.005 174.796 176.870 -0.115 0.000 1.045 208 L CA -1.860 52.713 54.840 -0.446 0.000 0.842 208 L CB 0.569 42.032 42.059 -0.993 0.000 1.224 208 L HN 0.325 nan 8.230 nan 0.000 0.430 209 P HA 0.269 nan 4.420 nan 0.000 0.277 209 P C 0.596 177.940 177.300 0.074 0.000 1.240 209 P CA 0.141 63.283 63.100 0.071 0.000 0.798 209 P CB 2.006 33.733 31.700 0.044 0.000 0.979 210 G N 0.646 109.440 108.800 -0.009 0.000 2.229 210 G HA2 -0.130 3.831 3.960 0.000 0.000 0.189 210 G HA3 -0.130 3.831 3.960 0.000 0.000 0.189 210 G C -0.257 174.501 174.900 -0.235 0.000 1.000 210 G CA -0.403 44.619 45.100 -0.130 0.000 0.663 210 G HN 0.676 nan 8.290 nan 0.000 0.493 211 H N 0.773 119.837 119.070 -0.009 0.000 2.610 211 H HA 0.584 5.141 4.556 0.000 0.000 0.336 211 H C 1.201 176.497 175.328 -0.054 0.000 1.087 211 H CA 0.486 56.511 56.048 -0.039 0.000 1.405 211 H CB 1.316 31.039 29.762 -0.064 0.000 1.460 211 H HN 0.225 nan 8.280 nan 0.000 0.538 212 K N 1.137 121.554 120.400 0.028 0.000 2.354 212 K HA 0.218 4.538 4.320 0.000 0.000 0.194 212 K C 0.140 176.728 176.600 -0.020 0.000 1.045 212 K CA 0.234 56.516 56.287 -0.009 0.000 1.026 212 K CB 0.845 33.328 32.500 -0.029 0.000 0.866 212 K HN 0.320 nan 8.250 nan 0.000 0.530 213 S N 0.004 115.691 115.700 -0.021 0.000 2.900 213 S HA 0.439 4.909 4.470 0.000 0.000 0.320 213 S C -0.967 173.577 174.600 -0.094 0.000 1.130 213 S CA -0.778 57.385 58.200 -0.062 0.000 0.863 213 S CB 0.795 63.949 63.200 -0.077 0.000 1.295 213 S HN -0.083 nan 8.310 nan 0.000 0.596 214 L N 1.456 122.593 121.223 -0.143 0.000 2.467 214 L HA 0.341 4.681 4.340 0.000 0.000 0.270 214 L C -0.200 176.540 176.870 -0.216 0.000 1.205 214 L CA 0.718 55.438 54.840 -0.200 0.000 0.828 214 L CB -0.327 41.600 42.059 -0.219 0.000 1.101 214 L HN 0.451 nan 8.230 nan 0.000 0.479 215 I N 2.938 123.358 120.570 -0.251 0.000 2.310 215 I HA 0.231 4.402 4.170 0.000 0.000 0.287 215 I C 0.945 176.935 176.117 -0.211 0.000 1.073 215 I CA -0.656 60.501 61.300 -0.239 0.000 1.216 215 I CB 0.765 38.571 38.000 -0.322 0.000 1.415 215 I HN 0.583 nan 8.210 nan 0.000 0.480 216 R N 2.223 122.577 120.500 -0.243 0.000 2.094 216 R HA -0.050 4.290 4.340 0.000 0.000 0.239 216 R C 0.803 177.066 176.300 -0.062 0.000 1.137 216 R CA 0.915 56.884 56.100 -0.218 0.000 0.943 216 R CB -0.339 29.711 30.300 -0.417 0.000 0.850 216 R HN 0.542 nan 8.270 nan 0.000 0.433 217 S N -0.891 114.779 115.700 -0.049 0.000 2.546 217 S HA 0.659 5.129 4.470 0.000 0.000 0.274 217 S C -1.334 173.273 174.600 0.011 0.000 1.121 217 S CA -0.777 57.433 58.200 0.017 0.000 0.887 217 S CB 1.255 64.492 63.200 0.062 0.000 1.094 217 S HN 0.212 nan 8.310 nan 0.000 0.474 218 I N 3.321 123.918 120.570 0.045 0.000 2.644 218 I HA 0.676 4.846 4.170 0.000 0.000 0.291 218 I C -1.357 174.846 176.117 0.143 0.000 1.180 218 I CA -0.134 61.202 61.300 0.060 0.000 1.040 218 I CB 1.908 39.906 38.000 -0.003 0.000 1.255 218 I HN 0.793 nan 8.210 nan 0.000 0.422 219 S N 6.351 122.184 115.700 0.221 0.000 2.540 219 S HA 0.485 4.955 4.470 0.000 0.000 0.275 219 S C -1.288 173.573 174.600 0.435 0.000 1.123 219 S CA -0.717 57.693 58.200 0.349 0.000 0.907 219 S CB 1.821 65.263 63.200 0.404 0.000 1.081 219 S HN 0.722 nan 8.310 nan 0.000 0.476 220 W N 2.217 123.621 121.300 0.173 0.000 2.303 220 W HA 0.675 5.336 4.660 0.000 0.000 0.334 220 W C -0.075 176.334 176.519 -0.184 0.000 1.197 220 W CA -0.458 56.901 57.345 0.023 0.000 1.262 220 W CB 1.687 31.161 29.460 0.022 0.000 1.153 220 W HN 1.017 nan 8.180 nan 0.000 0.596 221 A N 5.591 128.308 122.820 -0.172 0.000 2.325 221 A HA 0.606 4.927 4.320 0.000 0.000 0.333 221 A C -2.463 174.979 177.584 -0.236 0.000 1.155 221 A CA -1.661 49.957 52.037 -0.698 0.000 0.814 221 A CB 0.928 18.862 19.000 -1.776 0.000 1.206 221 A HN 0.313 nan 8.150 nan 0.000 0.482 222 P HA 0.066 nan 4.420 nan 0.000 0.263 222 P C 0.090 177.305 177.300 -0.141 0.000 1.247 222 P CA 0.281 63.316 63.100 -0.109 0.000 0.876 222 P CB 0.260 31.929 31.700 -0.052 0.000 0.928 223 S N 3.641 119.265 115.700 -0.127 0.000 4.085 223 S HA 0.169 4.639 4.470 0.000 0.000 0.189 223 S C 0.400 174.961 174.600 -0.065 0.000 1.392 223 S CA -0.461 57.648 58.200 -0.151 0.000 0.972 223 S CB -1.126 61.976 63.200 -0.164 0.000 1.482 223 S HN 0.308 nan 8.310 nan 0.000 0.446 224 I N 2.394 122.941 120.570 -0.039 0.000 2.308 224 I HA 0.417 4.587 4.170 0.000 0.000 0.293 224 I C 1.362 177.513 176.117 0.056 0.000 1.078 224 I CA 0.187 61.500 61.300 0.023 0.000 1.292 224 I CB 0.113 38.126 38.000 0.022 0.000 1.423 224 I HN 0.739 nan 8.210 nan 0.000 0.493 225 G N 5.430 114.290 108.800 0.100 0.000 2.213 225 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 225 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 225 G C 0.227 175.217 174.900 0.149 0.000 0.992 225 G CA -0.462 44.709 45.100 0.117 0.000 0.632 225 G HN 0.563 nan 8.290 nan 0.000 0.511 226 R N -0.724 119.858 120.500 0.136 0.000 2.912 226 R HA 0.637 4.977 4.340 0.000 0.000 0.262 226 R C 0.441 176.880 176.300 0.232 0.000 1.057 226 R CA -0.806 55.417 56.100 0.204 0.000 0.981 226 R CB 0.844 31.222 30.300 0.130 0.000 1.201 226 R HN 0.289 nan 8.270 nan 0.000 0.484 227 W N 1.492 122.882 121.300 0.150 0.000 2.699 227 W HA 0.061 4.721 4.660 0.000 0.000 0.267 227 W C -0.230 176.368 176.519 0.132 0.000 1.182 227 W CA 0.285 57.709 57.345 0.133 0.000 1.453 227 W CB 0.265 29.813 29.460 0.146 0.000 1.054 227 W HN 0.569 nan 8.180 nan 0.000 0.595 228 Y N 3.119 123.530 120.300 0.186 0.000 2.610 228 Y HA 0.252 4.802 4.550 0.000 0.000 0.332 228 Y C 0.297 176.205 175.900 0.013 0.000 1.201 228 Y CA -0.509 57.641 58.100 0.082 0.000 1.465 228 Y CB -0.197 38.329 38.460 0.111 0.000 1.283 228 Y HN -0.108 nan 8.280 nan 0.000 0.563 229 Q N 3.604 123.341 119.800 -0.106 0.000 2.249 229 Q HA 0.615 4.955 4.340 0.000 0.000 0.226 229 Q C -1.001 174.864 176.000 -0.224 0.000 0.983 229 Q CA -0.772 54.936 55.803 -0.159 0.000 0.930 229 Q CB 2.120 30.903 28.738 0.075 0.000 1.193 229 Q HN 0.934 nan 8.270 nan 0.000 0.508 230 L N 1.918 122.933 121.223 -0.347 0.000 2.464 230 L HA 0.571 4.911 4.340 0.000 0.000 0.266 230 L C -0.750 175.864 176.870 -0.426 0.000 0.965 230 L CA -0.588 54.086 54.840 -0.276 0.000 0.833 230 L CB 1.804 43.740 42.059 -0.205 0.000 1.296 230 L HN 0.552 nan 8.230 nan 0.000 0.405 231 I N 0.588 121.007 120.570 -0.251 0.000 2.534 231 I HA 0.850 5.020 4.170 0.000 0.000 0.288 231 I C -0.496 175.709 176.117 0.147 0.000 1.077 231 I CA -0.654 60.546 61.300 -0.165 0.000 1.051 231 I CB 1.985 39.661 38.000 -0.541 0.000 1.234 231 I HN 0.544 nan 8.210 nan 0.000 0.425 232 A N 4.080 127.082 122.820 0.304 0.000 2.293 232 A HA 0.851 5.171 4.320 0.000 0.000 0.302 232 A C -0.090 177.566 177.584 0.121 0.000 1.119 232 A CA -0.438 51.702 52.037 0.171 0.000 0.823 232 A CB 1.224 20.228 19.000 0.007 0.000 1.097 232 A HN 0.766 nan 8.150 nan 0.000 0.491 233 T N 0.780 115.402 114.554 0.113 0.000 2.841 233 T HA 0.582 4.932 4.350 0.000 0.000 0.285 233 T C 0.038 174.767 174.700 0.049 0.000 0.991 233 T CA 0.011 62.184 62.100 0.122 0.000 0.966 233 T CB 1.491 70.578 68.868 0.365 0.000 0.962 233 T HN 1.028 nan 8.240 nan 0.000 0.438 234 G N 1.415 110.217 108.800 0.003 0.000 2.415 234 G HA2 0.506 4.466 3.960 0.000 0.000 0.317 234 G HA3 0.506 4.466 3.960 0.000 0.000 0.317 234 G C -0.164 174.692 174.900 -0.073 0.000 1.152 234 G CA -0.311 44.766 45.100 -0.038 0.000 0.956 234 G HN 0.876 nan 8.290 nan 0.000 0.458 235 C N 3.265 122.533 119.300 -0.054 0.000 2.358 235 C HA 0.563 5.024 4.460 0.000 0.000 0.354 235 C C 1.837 176.724 174.990 -0.173 0.000 1.183 235 C CA -0.772 58.202 59.018 -0.073 0.000 2.150 235 C CB 1.778 29.551 27.740 0.055 0.000 2.361 235 C HN 0.809 nan 8.230 nan 0.000 0.535 236 K N 1.182 121.458 120.400 -0.207 0.000 2.211 236 K HA -0.106 4.215 4.320 0.000 0.000 0.203 236 K C 1.253 177.769 176.600 -0.139 0.000 1.050 236 K CA 2.311 58.448 56.287 -0.250 0.000 0.945 236 K CB -0.260 32.100 32.500 -0.233 0.000 0.732 236 K HN 0.925 nan 8.250 nan 0.000 0.451 237 D N -1.210 119.138 120.400 -0.087 0.000 2.350 237 D HA -0.047 4.593 4.640 0.000 0.000 0.216 237 D C 0.933 177.212 176.300 -0.035 0.000 0.968 237 D CA 0.999 54.968 54.000 -0.052 0.000 0.894 237 D CB -0.153 40.623 40.800 -0.041 0.000 0.909 237 D HN 0.271 nan 8.370 nan 0.000 0.520 238 G N -0.288 108.488 108.800 -0.041 0.000 2.167 238 G HA2 -0.237 3.723 3.960 0.000 0.000 0.194 238 G HA3 -0.237 3.723 3.960 0.000 0.000 0.194 238 G C -0.234 174.682 174.900 0.028 0.000 1.027 238 G CA -0.361 44.742 45.100 0.005 0.000 0.717 238 G HN 0.440 nan 8.290 nan 0.000 0.501 239 R N -0.741 119.756 120.500 -0.005 0.000 2.564 239 R HA 0.583 4.923 4.340 0.000 0.000 0.284 239 R C 0.101 176.374 176.300 -0.045 0.000 1.031 239 R CA -0.899 55.187 56.100 -0.022 0.000 0.904 239 R CB 1.658 31.918 30.300 -0.067 0.000 1.199 239 R HN 0.235 nan 8.270 nan 0.000 0.443 240 I N 2.729 123.256 120.570 -0.072 0.000 2.472 240 I HA 0.403 4.573 4.170 0.000 0.000 0.290 240 I C 0.097 176.086 176.117 -0.214 0.000 1.016 240 I CA -0.484 60.734 61.300 -0.138 0.000 1.348 240 I CB 1.032 38.884 38.000 -0.246 0.000 1.417 240 I HN 0.368 nan 8.210 nan 0.000 0.521 241 R N 6.042 126.438 120.500 -0.174 0.000 2.621 241 R HA 0.697 5.037 4.340 0.000 0.000 0.284 241 R C -1.334 174.812 176.300 -0.258 0.000 0.998 241 R CA -0.640 55.295 56.100 -0.275 0.000 0.895 241 R CB 2.346 32.556 30.300 -0.150 0.000 1.195 241 R HN 0.511 nan 8.270 nan 0.000 0.450 242 I N 3.418 123.698 120.570 -0.483 0.000 2.418 242 I HA 0.396 4.567 4.170 0.000 0.000 0.287 242 I C -0.971 174.907 176.117 -0.398 0.000 1.008 242 I CA -0.669 60.432 61.300 -0.331 0.000 1.104 242 I CB 1.141 38.808 38.000 -0.554 0.000 1.264 242 I HN 0.365 nan 8.210 nan 0.000 0.438 243 F N 4.759 124.633 119.950 -0.127 0.000 2.458 243 F HA 0.454 4.981 4.527 0.000 0.000 0.330 243 F C 0.403 176.162 175.800 -0.069 0.000 1.082 243 F CA -0.897 57.041 58.000 -0.103 0.000 0.995 243 F CB 1.385 40.307 39.000 -0.129 0.000 1.170 243 F HN 0.268 nan 8.300 nan 0.000 0.478 244 K N 4.349 124.836 120.400 0.144 0.000 2.473 244 K HA 0.501 4.821 4.320 0.000 0.000 0.246 244 K C -1.314 175.365 176.600 0.133 0.000 1.011 244 K CA -0.226 56.162 56.287 0.168 0.000 0.984 244 K CB 0.212 32.824 32.500 0.187 0.000 1.250 244 K HN 0.664 nan 8.250 nan 0.000 0.454 245 I N 3.935 124.546 120.570 0.068 0.000 2.301 245 I HA 0.122 4.292 4.170 0.000 0.000 0.292 245 I C -0.021 176.158 176.117 0.104 0.000 1.046 245 I CA -0.363 60.964 61.300 0.045 0.000 1.282 245 I CB 1.356 39.321 38.000 -0.058 0.000 1.409 245 I HN 0.413 nan 8.210 nan 0.000 0.484 246 T N 5.141 119.779 114.554 0.140 0.000 2.867 246 T HA 0.377 4.727 4.350 0.000 0.000 0.282 246 T C -0.200 174.611 174.700 0.186 0.000 1.000 246 T CA -0.773 61.448 62.100 0.200 0.000 1.042 246 T CB 1.251 70.244 68.868 0.209 0.000 0.973 246 T HN 0.672 nan 8.240 nan 0.000 0.465 247 E N 1.692 122.048 120.200 0.259 0.000 2.186 247 E HA 0.455 4.805 4.350 0.000 0.000 0.255 247 E C -0.315 176.498 176.600 0.354 0.000 0.881 247 E CA -0.990 55.566 56.400 0.261 0.000 0.752 247 E CB 1.258 31.077 29.700 0.199 0.000 1.176 247 E HN 0.374 nan 8.360 nan 0.000 0.421 291 N N 1.566 120.294 118.700 0.047 0.000 2.073 291 N HA 0.121 4.861 4.740 0.000 0.000 0.227 291 N C -0.860 174.701 175.510 0.084 0.000 1.367 291 N CA -0.212 52.878 53.050 0.067 0.000 0.775 291 N CB 0.204 38.740 38.487 0.081 0.000 1.234 291 N HN 0.469 nan 8.380 nan 0.000 0.512 292 L N 1.290 122.555 121.223 0.070 0.000 2.309 292 L HA 0.444 4.784 4.340 0.000 0.000 0.282 292 L C -0.174 176.732 176.870 0.059 0.000 1.036 292 L CA -0.502 54.382 54.840 0.074 0.000 0.806 292 L CB 1.978 44.075 42.059 0.063 0.000 1.220 292 L HN -0.056 nan 8.230 nan 0.000 0.429 293 Q N 2.199 122.042 119.800 0.071 0.000 2.316 293 Q HA 0.524 4.865 4.340 0.000 0.000 0.264 293 Q C -1.285 174.750 176.000 0.059 0.000 0.987 293 Q CA -0.654 55.186 55.803 0.061 0.000 0.852 293 Q CB 3.042 31.822 28.738 0.071 0.000 1.287 293 Q HN 0.344 nan 8.270 nan 0.000 0.448 294 V N 2.712 122.657 119.914 0.052 0.000 2.378 294 V HA 0.318 4.438 4.120 0.000 0.000 0.288 294 V C -0.320 175.830 176.094 0.095 0.000 1.016 294 V CA -0.637 61.707 62.300 0.074 0.000 0.840 294 V CB 1.527 33.380 31.823 0.051 0.000 0.994 294 V HN 0.720 nan 8.190 nan 0.000 0.431 295 E N 2.915 123.176 120.200 0.101 0.000 2.191 295 E HA 0.497 4.847 4.350 0.000 0.000 0.274 295 E C -1.278 175.316 176.600 -0.010 0.000 0.948 295 E CA -1.045 55.383 56.400 0.046 0.000 0.802 295 E CB 2.741 32.459 29.700 0.029 0.000 1.137 295 E HN 0.469 nan 8.360 nan 0.000 0.397 296 L N 4.692 125.840 121.223 -0.125 0.000 2.262 296 L HA 0.221 4.561 4.340 0.000 0.000 0.288 296 L C 0.011 176.718 176.870 -0.272 0.000 1.035 296 L CA 0.318 54.933 54.840 -0.375 0.000 0.820 296 L CB 0.330 42.165 42.059 -0.373 0.000 1.204 296 L HN 0.701 nan 8.230 nan 0.000 0.424 297 L N 1.881 122.939 121.223 -0.275 0.000 2.056 297 L HA 0.146 4.486 4.340 0.000 0.000 0.202 297 L C 0.872 177.651 176.870 -0.153 0.000 1.086 297 L CA 0.623 55.386 54.840 -0.129 0.000 0.758 297 L CB -0.146 41.906 42.059 -0.011 0.000 0.912 297 L HN 0.614 nan 8.230 nan 0.000 0.446 298 S N -1.791 113.762 115.700 -0.246 0.000 2.798 298 S HA 0.510 4.981 4.470 0.000 0.000 0.312 298 S C -0.941 173.375 174.600 -0.474 0.000 1.122 298 S CA -0.553 57.468 58.200 -0.299 0.000 0.949 298 S CB 2.483 65.588 63.200 -0.158 0.000 1.235 298 S HN 0.201 nan 8.310 nan 0.000 0.552 299 E N 0.445 120.239 120.200 -0.676 0.000 2.481 299 E HA 0.261 4.612 4.350 0.000 0.000 0.301 299 E C -2.194 173.916 176.600 -0.818 0.000 0.948 299 E CA -0.432 55.621 56.400 -0.578 0.000 0.804 299 E CB 0.726 30.188 29.700 -0.398 0.000 1.265 299 E HN 0.703 nan 8.360 nan 0.000 0.406 300 H N 3.356 122.286 119.070 -0.233 0.000 2.782 300 H HA 0.148 4.704 4.556 0.000 0.000 0.347 300 H C -0.519 174.776 175.328 -0.056 0.000 1.038 300 H CA -0.523 55.437 56.048 -0.147 0.000 1.255 300 H CB 1.759 31.355 29.762 -0.277 0.000 1.623 300 H HN 0.668 nan 8.280 nan 0.000 0.525 301 D N 1.141 121.604 120.400 0.105 0.000 2.360 301 D HA -0.075 4.566 4.640 0.000 0.000 0.210 301 D C 0.147 176.519 176.300 0.120 0.000 1.047 301 D CA -0.058 53.995 54.000 0.088 0.000 0.854 301 D CB 0.246 41.074 40.800 0.047 0.000 0.936 301 D HN 0.336 nan 8.370 nan 0.000 0.514 302 D N 0.991 121.476 120.400 0.142 0.000 2.432 302 D HA -0.231 4.409 4.640 0.000 0.000 0.200 302 D C 1.525 177.816 176.300 -0.015 0.000 1.021 302 D CA 1.232 55.270 54.000 0.065 0.000 0.936 302 D CB -0.232 40.622 40.800 0.090 0.000 0.881 302 D HN 0.436 nan 8.370 nan 0.000 0.459 303 H N -0.270 118.880 119.070 0.134 0.000 2.535 303 H HA 0.083 4.639 4.556 0.000 0.000 0.273 303 H C 0.869 176.244 175.328 0.078 0.000 0.983 303 H CA 0.731 56.843 56.048 0.107 0.000 1.238 303 H CB 0.245 30.078 29.762 0.117 0.000 1.412 303 H HN 0.144 nan 8.280 nan 0.000 0.562 304 N N -0.349 118.453 118.700 0.170 0.000 2.690 304 N HA -0.176 4.565 4.740 0.000 0.000 0.249 304 N C 1.061 176.634 175.510 0.105 0.000 1.125 304 N CA 1.019 54.135 53.050 0.111 0.000 0.794 304 N CB -1.134 37.406 38.487 0.088 0.000 1.152 304 N HN 0.575 nan 8.380 nan 0.000 0.571 305 G N -0.572 108.303 108.800 0.125 0.000 3.009 305 G HA2 0.404 4.365 3.960 0.000 0.000 0.183 305 G HA3 0.404 4.365 3.960 0.000 0.000 0.183 305 G C -1.005 173.935 174.900 0.067 0.000 1.613 305 G CA -0.158 45.003 45.100 0.102 0.000 0.910 305 G HN 0.170 nan 8.290 nan 0.000 0.785 306 E N -0.201 120.038 120.200 0.064 0.000 2.290 306 E HA 0.467 4.818 4.350 0.000 0.000 0.274 306 E C -1.406 175.121 176.600 -0.122 0.000 0.889 306 E CA -0.592 55.759 56.400 -0.082 0.000 0.760 306 E CB 3.228 32.813 29.700 -0.191 0.000 1.206 306 E HN 0.120 nan 8.360 nan 0.000 0.419 307 V N 3.600 123.406 119.914 -0.179 0.000 2.387 307 V HA 0.035 4.155 4.120 0.000 0.000 0.260 307 V C -0.009 175.955 176.094 -0.215 0.000 1.054 307 V CA 0.149 62.362 62.300 -0.145 0.000 0.967 307 V CB -0.114 31.666 31.823 -0.070 0.000 1.036 307 V HN 0.807 nan 8.190 nan 0.000 0.481 308 W N 2.502 123.752 121.300 -0.084 0.000 2.580 308 W HA 0.163 4.823 4.660 0.001 0.000 0.287 308 W C 1.426 177.931 176.519 -0.024 0.000 1.175 308 W CA 0.570 57.889 57.345 -0.043 0.000 1.409 308 W CB 0.274 29.707 29.460 -0.044 0.000 1.101 308 W HN 0.516 nan 8.180 nan 0.000 0.558 309 S N 0.441 116.257 115.700 0.192 0.000 2.605 309 S HA 0.543 5.013 4.470 0.000 0.000 0.308 309 S C -1.422 173.217 174.600 0.065 0.000 1.113 309 S CA -0.721 57.553 58.200 0.124 0.000 1.049 309 S CB 1.135 64.408 63.200 0.123 0.000 1.001 309 S HN -0.151 nan 8.310 nan 0.000 0.480 310 V N 4.742 124.681 119.914 0.041 0.000 2.444 310 V HA 0.830 4.951 4.120 0.000 0.000 0.294 310 V C -0.457 175.624 176.094 -0.021 0.000 1.022 310 V CA -0.054 62.237 62.300 -0.016 0.000 0.850 310 V CB 1.539 33.331 31.823 -0.052 0.000 0.992 310 V HN 0.901 nan 8.190 nan 0.000 0.426 311 S N 5.670 121.330 115.700 -0.067 0.000 2.570 311 S HA 0.746 5.217 4.470 0.000 0.000 0.286 311 S C -1.375 173.155 174.600 -0.118 0.000 1.099 311 S CA -0.574 57.617 58.200 -0.015 0.000 0.913 311 S CB 1.326 64.564 63.200 0.063 0.000 1.085 311 S HN 0.733 nan 8.310 nan 0.000 0.480 312 W N 2.433 123.800 121.300 0.112 0.000 2.497 312 W HA 0.478 5.138 4.660 0.000 0.000 0.359 312 W C 0.973 177.543 176.519 0.085 0.000 1.131 312 W CA -0.567 56.846 57.345 0.114 0.000 1.280 312 W CB 0.707 30.242 29.460 0.124 0.000 1.319 312 W HN 0.703 nan 8.180 nan 0.000 0.626 313 N N 0.791 119.765 118.700 0.457 0.000 2.317 313 N HA 0.024 4.764 4.740 0.000 0.000 0.245 313 N C 0.836 176.469 175.510 0.206 0.000 1.294 313 N CA -0.232 52.972 53.050 0.257 0.000 0.924 313 N CB 0.805 39.448 38.487 0.259 0.000 1.186 313 N HN 0.575 nan 8.380 nan 0.000 0.495 314 L N -1.098 120.187 121.223 0.103 0.000 2.554 314 L HA 0.215 4.555 4.340 0.000 0.000 0.226 314 L C 1.454 178.353 176.870 0.049 0.000 1.137 314 L CA 0.937 55.810 54.840 0.055 0.000 0.863 314 L CB -0.383 41.663 42.059 -0.022 0.000 0.985 314 L HN 0.604 nan 8.230 nan 0.000 0.451 315 T N -4.682 109.916 114.554 0.073 0.000 3.091 315 T HA 0.463 4.814 4.350 0.000 0.000 0.277 315 T C 1.151 175.889 174.700 0.064 0.000 0.996 315 T CA 0.077 62.209 62.100 0.055 0.000 0.897 315 T CB 0.055 68.957 68.868 0.056 0.000 1.109 315 T HN 0.576 nan 8.240 nan 0.000 0.534 316 G N 1.099 109.965 108.800 0.110 0.000 2.350 316 G HA2 -0.253 3.708 3.960 0.000 0.000 0.298 316 G HA3 -0.253 3.708 3.960 0.000 0.000 0.298 316 G C 0.428 175.470 174.900 0.238 0.000 1.037 316 G CA 0.568 45.724 45.100 0.092 0.000 1.074 316 G HN 0.544 nan 8.290 nan 0.000 0.511 317 T N -0.771 113.973 114.554 0.317 0.000 2.999 317 T HA 0.387 4.737 4.350 0.000 0.000 0.247 317 T C 1.109 176.009 174.700 0.334 0.000 1.012 317 T CA 0.829 63.090 62.100 0.268 0.000 1.048 317 T CB 0.543 69.509 68.868 0.164 0.000 1.020 317 T HN 0.448 nan 8.240 nan 0.000 0.478 318 I N 1.388 122.178 120.570 0.368 0.000 2.689 318 I HA 0.602 4.773 4.170 0.000 0.000 0.299 318 I C -1.566 174.682 176.117 0.219 0.000 1.059 318 I CA -1.324 60.145 61.300 0.282 0.000 1.055 318 I CB 2.593 40.691 38.000 0.163 0.000 1.243 318 I HN -0.010 nan 8.210 nan 0.000 0.425 319 L N 4.326 125.587 121.223 0.064 0.000 2.386 319 L HA 0.610 4.950 4.340 0.000 0.000 0.271 319 L C -0.376 176.520 176.870 0.045 0.000 0.993 319 L CA 0.004 54.666 54.840 -0.297 0.000 0.819 319 L CB 2.057 43.725 42.059 -0.651 0.000 1.294 319 L HN 0.711 nan 8.230 nan 0.000 0.414 320 S N 1.939 117.623 115.700 -0.027 0.000 2.501 320 S HA 0.923 5.393 4.470 0.000 0.000 0.301 320 S C -0.688 173.994 174.600 0.137 0.000 1.096 320 S CA -0.196 58.067 58.200 0.105 0.000 1.063 320 S CB 1.561 64.791 63.200 0.050 0.000 1.042 320 S HN 0.886 nan 8.310 nan 0.000 0.494 321 S N 0.981 116.851 115.700 0.282 0.000 2.672 321 S HA 0.815 5.286 4.470 0.000 0.000 0.291 321 S C -0.599 174.138 174.600 0.227 0.000 1.145 321 S CA -0.819 57.555 58.200 0.289 0.000 1.013 321 S CB 1.039 64.552 63.200 0.522 0.000 1.017 321 S HN 1.459 nan 8.310 nan 0.000 0.487 322 A N 2.383 125.210 122.820 0.011 0.000 2.365 322 A HA 1.044 5.364 4.320 0.000 0.000 0.318 322 A C 0.312 177.789 177.584 -0.179 0.000 1.091 322 A CA -0.399 51.588 52.037 -0.084 0.000 0.763 322 A CB 1.452 20.463 19.000 0.018 0.000 1.248 322 A HN 1.620 nan 8.150 nan 0.000 0.442 323 G N -0.462 108.197 108.800 -0.236 0.000 2.731 323 G HA2 0.459 4.419 3.960 0.000 0.000 0.309 323 G HA3 0.459 4.419 3.960 0.000 0.000 0.309 323 G C -0.354 174.603 174.900 0.096 0.000 1.273 323 G CA -0.072 45.028 45.100 0.002 0.000 0.798 323 G HN 0.400 nan 8.290 nan 0.000 0.509 324 D N 0.856 121.374 120.400 0.196 0.000 2.158 324 D HA -0.134 4.507 4.640 0.000 0.000 0.197 324 D C 1.755 178.106 176.300 0.084 0.000 0.995 324 D CA 1.665 55.748 54.000 0.138 0.000 0.846 324 D CB -0.078 40.823 40.800 0.168 0.000 0.941 324 D HN 0.571 nan 8.370 nan 0.000 0.456 325 D N 0.334 120.803 120.400 0.115 0.000 2.368 325 D HA -0.031 4.610 4.640 0.000 0.000 0.250 325 D C 1.355 177.711 176.300 0.093 0.000 1.142 325 D CA 0.808 54.880 54.000 0.120 0.000 0.925 325 D CB -0.947 39.967 40.800 0.189 0.000 0.896 325 D HN 0.209 nan 8.370 nan 0.000 0.525 326 G N 0.438 109.270 108.800 0.053 0.000 2.352 326 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 326 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 326 G C 0.116 175.042 174.900 0.043 0.000 0.991 326 G CA 0.808 45.921 45.100 0.021 0.000 0.796 326 G HN 0.517 nan 8.290 nan 0.000 0.511 327 K N -1.169 119.293 120.400 0.103 0.000 2.221 327 K HA 0.687 5.007 4.320 0.000 0.000 0.243 327 K C -0.618 176.099 176.600 0.195 0.000 0.968 327 K CA -0.994 55.370 56.287 0.128 0.000 0.846 327 K CB 2.860 35.444 32.500 0.140 0.000 1.141 327 K HN -0.029 nan 8.250 nan 0.000 0.434 328 V N 2.871 122.864 119.914 0.133 0.000 2.376 328 V HA 0.340 4.460 4.120 0.000 0.000 0.287 328 V C -0.604 175.538 176.094 0.081 0.000 1.015 328 V CA -0.809 61.575 62.300 0.139 0.000 0.834 328 V CB 1.271 33.133 31.823 0.064 0.000 1.001 328 V HN 0.645 nan 8.190 nan 0.000 0.428 329 R N 4.839 125.413 120.500 0.123 0.000 2.474 329 R HA 0.760 5.101 4.340 0.000 0.000 0.295 329 R C -1.064 175.121 176.300 -0.192 0.000 0.980 329 R CA -0.561 55.444 56.100 -0.157 0.000 0.934 329 R CB 1.599 31.708 30.300 -0.318 0.000 1.101 329 R HN 0.553 nan 8.270 nan 0.000 0.469 330 L N 2.290 123.273 121.223 -0.400 0.000 2.329 330 L HA 0.549 4.889 4.340 0.000 0.000 0.279 330 L C -1.036 175.565 176.870 -0.448 0.000 1.014 330 L CA -0.784 53.919 54.840 -0.228 0.000 0.814 330 L CB 1.180 43.176 42.059 -0.105 0.000 1.257 330 L HN 0.470 nan 8.230 nan 0.000 0.424 331 W N 2.061 123.365 121.300 0.006 0.000 2.761 331 W HA 0.690 5.350 4.660 0.000 0.000 0.340 331 W C -0.149 176.445 176.519 0.126 0.000 1.072 331 W CA -0.657 56.733 57.345 0.074 0.000 1.215 331 W CB 1.625 31.178 29.460 0.154 0.000 1.420 331 W HN 0.253 nan 8.180 nan 0.000 0.519 332 K N 1.228 121.785 120.400 0.261 0.000 2.350 332 K HA 0.883 5.203 4.320 0.000 0.000 0.241 332 K C -0.670 175.819 176.600 -0.186 0.000 0.994 332 K CA -0.722 55.616 56.287 0.086 0.000 0.839 332 K CB 1.769 34.291 32.500 0.037 0.000 1.244 332 K HN 0.534 nan 8.250 nan 0.000 0.443 333 A N 1.122 123.719 122.820 -0.370 0.000 2.295 333 A HA 0.524 4.844 4.320 0.000 0.000 0.318 333 A C -0.513 176.928 177.584 -0.239 0.000 1.134 333 A CA -0.449 51.187 52.037 -0.669 0.000 0.827 333 A CB 0.883 19.498 19.000 -0.642 0.000 1.136 333 A HN 0.709 nan 8.150 nan 0.000 0.493 334 T N 0.227 114.677 114.554 -0.173 0.000 2.881 334 T HA 0.251 4.601 4.350 0.000 0.000 0.278 334 T C 0.812 175.543 174.700 0.052 0.000 0.982 334 T CA 0.139 62.234 62.100 -0.008 0.000 0.989 334 T CB 0.404 69.291 68.868 0.032 0.000 1.058 334 T HN 0.541 nan 8.240 nan 0.000 0.529 335 Y N 1.527 121.813 120.300 -0.025 0.000 2.333 335 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 335 Y C 2.573 178.465 175.900 -0.013 0.000 1.144 335 Y CA 1.700 59.792 58.100 -0.013 0.000 1.228 335 Y CB -0.233 38.224 38.460 -0.006 0.000 0.985 335 Y HN 0.638 nan 8.280 nan 0.000 0.542 336 S N -1.291 114.460 115.700 0.084 0.000 2.558 336 S HA 0.022 4.492 4.470 0.000 0.000 0.217 336 S C 0.864 175.459 174.600 -0.009 0.000 0.975 336 S CA 0.570 58.785 58.200 0.024 0.000 0.912 336 S CB -0.333 62.902 63.200 0.059 0.000 0.776 336 S HN 0.576 nan 8.310 nan 0.000 0.526 337 N N 0.828 119.520 118.700 -0.013 0.000 2.815 337 N HA -0.164 4.576 4.740 0.000 0.000 0.249 337 N C -0.542 175.035 175.510 0.113 0.000 1.114 337 N CA 1.091 54.145 53.050 0.006 0.000 0.717 337 N CB -1.407 37.079 38.487 -0.001 0.000 1.074 337 N HN 0.864 nan 8.380 nan 0.000 0.555 338 E N -0.432 119.829 120.200 0.101 0.000 2.250 338 E HA 0.570 4.921 4.350 0.000 0.000 0.269 338 E C -0.868 175.882 176.600 0.249 0.000 1.018 338 E CA -0.412 56.117 56.400 0.215 0.000 0.873 338 E CB 0.449 30.237 29.700 0.147 0.000 1.134 338 E HN 0.111 nan 8.360 nan 0.000 0.403 339 F N 2.082 122.142 119.950 0.184 0.000 2.421 339 F HA 0.446 4.973 4.527 0.000 0.000 0.337 339 F C 0.340 176.323 175.800 0.306 0.000 1.105 339 F CA -0.529 57.614 58.000 0.239 0.000 1.049 339 F CB 1.576 40.688 39.000 0.186 0.000 1.139 339 F HN 0.309 nan 8.300 nan 0.000 0.479 340 K N 2.830 123.455 120.400 0.374 0.000 2.345 340 K HA 0.458 4.779 4.320 0.000 0.000 0.255 340 K C -1.109 175.591 176.600 0.167 0.000 0.934 340 K CA -0.689 55.748 56.287 0.250 0.000 0.801 340 K CB 1.633 34.195 32.500 0.104 0.000 1.137 340 K HN 0.810 nan 8.250 nan 0.000 0.424 341 C N 6.244 125.445 119.300 -0.165 0.000 2.632 341 C HA 0.209 4.669 4.460 0.000 0.000 0.415 341 C C 1.561 176.323 174.990 -0.380 0.000 1.332 341 C CA -0.367 58.198 59.018 -0.754 0.000 1.874 341 C CB -0.823 26.110 27.740 -1.345 0.000 2.596 341 C HN 1.018 nan 8.230 nan 0.000 0.590 342 M N 4.599 124.002 119.600 -0.328 0.000 2.615 342 M HA 0.273 4.753 4.480 0.000 0.000 0.262 342 M C 0.490 176.676 176.300 -0.191 0.000 1.198 342 M CA 0.269 55.457 55.300 -0.187 0.000 1.165 342 M CB -0.292 32.245 32.600 -0.105 0.000 1.310 342 M HN 0.640 nan 8.290 nan 0.000 0.494 343 S N -0.521 115.030 115.700 -0.250 0.000 2.615 343 S HA 0.787 5.257 4.470 0.000 0.000 0.269 343 S C -0.857 173.607 174.600 -0.227 0.000 1.161 343 S CA -0.929 57.156 58.200 -0.192 0.000 0.817 343 S CB 2.550 65.679 63.200 -0.119 0.000 1.131 343 S HN 0.055 nan 8.310 nan 0.000 0.467 344 V N 1.421 121.241 119.914 -0.156 0.000 2.668 344 V HA 0.509 4.629 4.120 0.000 0.000 0.304 344 V C -0.892 175.161 176.094 -0.068 0.000 1.071 344 V CA -0.532 61.689 62.300 -0.131 0.000 0.894 344 V CB 1.477 33.214 31.823 -0.142 0.000 1.008 344 V HN 0.910 nan 8.190 nan 0.000 0.425 345 I N 2.945 123.492 120.570 -0.038 0.000 2.707 345 I HA 0.757 4.927 4.170 0.000 0.000 0.309 345 I C 0.446 176.563 176.117 -0.001 0.000 1.001 345 I CA -0.219 61.070 61.300 -0.017 0.000 1.129 345 I CB 2.236 40.230 38.000 -0.009 0.000 1.308 345 I HN 0.703 nan 8.210 nan 0.000 0.466 346 T N 1.678 116.230 114.554 -0.003 0.000 2.564 346 T HA 0.909 5.259 4.350 0.000 0.000 0.265 346 T C -1.491 173.207 174.700 -0.004 0.000 0.908 346 T CA -0.052 62.050 62.100 0.004 0.000 1.166 346 T CB 1.678 70.547 68.868 0.002 0.000 1.497 346 T HN 0.912 nan 8.240 nan 0.000 0.484 347 A N 0.000 122.817 122.820 -0.004 0.000 2.254 347 A HA 0.000 4.320 4.320 0.000 0.000 0.244 347 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 347 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 347 A HN 0.000 nan 8.150 nan 0.000 0.486