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 1wbp_1_A DATA FIRST_RESID 67 DATA SEQUENCE YHLVKIGDLF NGRYHVIRKL GWGHFSTVWL SWDIQGKKFV AMKVVKSAEH DATA SEQUENCE YTETALDEIR LLKSVRNSDP NDPNREMVVQ LLDDFKISGV NGTHICMVFE DATA SEQUENCE VLGHHLLKWI IKSNYQGLPL PCVKKIIQQV LQGLDYLHTK CRIIHTDIKP DATA SEQUENCE ENILLSVNEQ YIRRLAAEAT EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX NFLVNPLEPK NAEKLKVKIA DLGNACWVHK HFTEDIQTRQ DATA SEQUENCE YRSLEVLIGS GYNTPADIWS TACMAFELAT GDYLFEPHSG EEYTRDEDHI DATA SEQUENCE ALIIELLGKV PRKLIVAGKY SKEFFTKKGD LKHITKLKPW GLFEVLVEKY DATA SEQUENCE EWSQEEAAGF TDFLLPMLEL IPEKRATAAE CLRHPWLNS 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 67 Y HA 0.000 nan 4.550 nan 0.000 0.201 67 Y C 0.000 175.908 175.900 0.014 0.000 1.272 67 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 67 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 68 H N 0.616 119.844 119.070 0.262 0.000 5.921 68 H HA 0.111 4.677 4.556 0.018 0.000 0.862 68 H C -0.147 175.258 175.328 0.128 0.000 1.975 68 H CA -0.291 55.856 56.048 0.166 0.000 1.466 68 H CB 0.619 30.451 29.762 0.117 0.000 4.359 68 H HN 0.533 nan 8.280 nan 0.000 0.677 69 L N 1.513 122.874 121.223 0.231 0.000 1.997 69 L HA -0.140 4.211 4.340 0.017 0.000 0.227 69 L C 0.102 177.034 176.870 0.105 0.000 1.087 69 L CA 2.091 56.999 54.840 0.115 0.000 0.797 69 L CB -0.030 42.036 42.059 0.013 0.000 0.902 69 L HN 0.261 nan 8.230 nan 0.000 0.441 70 V N 1.188 121.089 119.914 -0.022 0.000 2.481 70 V HA 0.413 4.543 4.120 0.017 0.000 0.286 70 V C -0.099 175.741 176.094 -0.423 0.000 1.042 70 V CA -0.625 61.523 62.300 -0.253 0.000 0.928 70 V CB 1.188 32.512 31.823 -0.832 0.000 0.986 70 V HN 0.486 nan 8.190 nan 0.000 0.462 71 K N 3.627 123.819 120.400 -0.347 0.000 2.556 71 K HA 0.574 4.905 4.320 0.017 0.000 0.274 71 K C -1.343 175.151 176.600 -0.177 0.000 0.966 71 K CA -1.045 55.086 56.287 -0.260 0.000 0.865 71 K CB 1.893 34.345 32.500 -0.081 0.000 1.444 71 K HN 0.267 nan 8.250 nan 0.000 0.433 72 I N 1.246 121.778 120.570 -0.063 0.000 2.775 72 I HA 0.044 4.224 4.170 0.017 0.000 0.290 72 I C 1.467 177.587 176.117 0.004 0.000 1.203 72 I CA 1.567 62.863 61.300 -0.007 0.000 1.433 72 I CB -0.717 37.315 38.000 0.053 0.000 1.354 72 I HN 1.097 nan 8.210 nan 0.000 0.579 73 G N 4.194 112.988 108.800 -0.010 0.000 2.176 73 G HA2 -0.206 3.764 3.960 0.017 0.000 0.253 73 G HA3 -0.206 3.764 3.960 0.017 0.000 0.253 73 G C 0.117 175.140 174.900 0.206 0.000 0.979 73 G CA 0.010 45.204 45.100 0.158 0.000 0.641 73 G HN 0.572 nan 8.290 nan 0.000 0.530 74 D N -0.579 119.877 120.400 0.092 0.000 2.433 74 D HA 0.719 5.369 4.640 0.017 0.000 0.255 74 D C 0.479 176.829 176.300 0.084 0.000 1.226 74 D CA 0.030 54.036 54.000 0.009 0.000 1.015 74 D CB 1.245 42.021 40.800 -0.040 0.000 1.091 74 D HN 0.463 nan 8.370 nan 0.000 0.527 75 L N 0.149 121.233 121.223 -0.231 0.000 2.493 75 L HA 0.527 4.878 4.340 0.017 0.000 0.265 75 L C -1.783 174.798 176.870 -0.482 0.000 0.954 75 L CA -0.518 54.248 54.840 -0.124 0.000 0.844 75 L CB 1.016 43.017 42.059 -0.096 0.000 1.302 75 L HN 0.228 nan 8.230 nan 0.000 0.405 76 F N 2.857 122.828 119.950 0.034 0.000 2.576 76 F HA 0.399 4.936 4.527 0.018 0.000 0.313 76 F C 0.792 176.456 175.800 -0.228 0.000 1.078 76 F CA -0.671 57.319 58.000 -0.017 0.000 0.921 76 F CB 1.754 40.854 39.000 0.167 0.000 1.232 76 F HN 0.709 nan 8.300 nan 0.000 0.459 77 N N 1.437 119.978 118.700 -0.266 0.000 2.696 77 N HA -0.199 4.552 4.740 0.017 0.000 0.249 77 N C 0.869 176.150 175.510 -0.381 0.000 1.090 77 N CA 1.181 53.902 53.050 -0.547 0.000 0.716 77 N CB -0.903 36.836 38.487 -1.247 0.000 1.020 77 N HN 1.252 nan 8.380 nan 0.000 0.548 78 G N -0.301 108.344 108.800 -0.259 0.000 2.233 78 G HA2 -0.361 3.609 3.960 0.017 0.000 0.270 78 G HA3 -0.361 3.609 3.960 0.017 0.000 0.270 78 G C 0.746 175.485 174.900 -0.268 0.000 1.011 78 G CA 1.321 46.287 45.100 -0.224 0.000 0.762 78 G HN 0.990 nan 8.290 nan 0.000 0.511 79 R N -2.674 117.603 120.500 -0.371 0.000 2.517 79 R HA 0.137 4.487 4.340 0.017 0.000 0.228 79 R C -0.078 175.993 176.300 -0.382 0.000 0.950 79 R CA -0.333 55.501 56.100 -0.443 0.000 1.314 79 R CB 0.282 30.183 30.300 -0.666 0.000 1.739 79 R HN 0.330 nan 8.270 nan 0.000 0.481 80 Y N 2.527 122.872 120.300 0.076 0.000 2.595 80 Y HA 0.319 4.880 4.550 0.017 0.000 0.336 80 Y C -0.286 175.781 175.900 0.278 0.000 0.996 80 Y CA -1.222 56.983 58.100 0.174 0.000 1.260 80 Y CB 0.645 39.230 38.460 0.207 0.000 1.108 80 Y HN 0.115 nan 8.280 nan 0.000 0.509 81 H N 3.751 123.005 119.070 0.306 0.000 2.911 81 H HA 0.273 4.839 4.556 0.017 0.000 0.273 81 H C -0.354 175.149 175.328 0.291 0.000 1.157 81 H CA -1.260 54.938 56.048 0.250 0.000 1.402 81 H CB 0.014 29.907 29.762 0.219 0.000 1.463 81 H HN 0.511 nan 8.280 nan 0.000 0.475 82 V N 4.416 124.377 119.914 0.077 0.000 2.694 82 V HA -0.006 4.124 4.120 0.017 0.000 0.306 82 V C 0.628 176.653 176.094 -0.115 0.000 1.054 82 V CA 0.025 62.345 62.300 0.032 0.000 1.161 82 V CB 0.233 32.050 31.823 -0.010 0.000 0.916 82 V HN 0.708 nan 8.190 nan 0.000 0.490 83 I N 3.795 124.415 120.570 0.083 0.000 3.194 83 I HA 0.322 4.502 4.170 0.017 0.000 0.271 83 I C 1.083 177.285 176.117 0.141 0.000 1.150 83 I CA 0.958 62.310 61.300 0.087 0.000 1.440 83 I CB -0.579 37.540 38.000 0.198 0.000 1.276 83 I HN 1.044 nan 8.210 nan 0.000 0.457 84 R N 0.672 121.311 120.500 0.232 0.000 2.741 84 R HA 0.415 4.765 4.340 0.017 0.000 0.276 84 R C -1.045 175.405 176.300 0.251 0.000 1.028 84 R CA -0.860 55.378 56.100 0.231 0.000 0.865 84 R CB 1.810 32.168 30.300 0.097 0.000 1.268 84 R HN -0.184 nan 8.270 nan 0.000 0.475 85 K N 1.025 121.432 120.400 0.012 0.000 2.174 85 K HA 0.323 4.653 4.320 0.017 0.000 0.275 85 K C 0.037 176.530 176.600 -0.178 0.000 1.015 85 K CA -0.442 55.592 56.287 -0.421 0.000 0.933 85 K CB 0.937 33.003 32.500 -0.723 0.000 1.025 85 K HN 0.625 nan 8.250 nan 0.000 0.463 86 L N 2.621 123.728 121.223 -0.193 0.000 2.693 86 L HA 0.351 4.702 4.340 0.017 0.000 0.235 86 L C 0.567 177.395 176.870 -0.070 0.000 1.127 86 L CA -0.095 54.692 54.840 -0.088 0.000 0.914 86 L CB 0.620 42.635 42.059 -0.074 0.000 1.193 86 L HN 0.968 nan 8.230 nan 0.000 0.502 87 G N 0.082 108.891 108.800 0.016 0.000 2.326 87 G HA2 0.107 4.078 3.960 0.017 0.000 0.413 87 G HA3 0.107 4.078 3.960 0.017 0.000 0.413 87 G C -2.311 172.686 174.900 0.162 0.000 1.444 87 G CA -0.674 44.434 45.100 0.014 0.000 1.002 87 G HN 0.168 nan 8.290 nan 0.000 0.649 88 W N 0.155 121.334 121.300 -0.202 0.000 3.129 88 W HA 0.800 5.471 4.660 0.018 0.000 0.333 88 W C 0.261 176.683 176.519 -0.161 0.000 1.141 88 W CA -0.963 56.270 57.345 -0.187 0.000 1.224 88 W CB 1.301 30.652 29.460 -0.182 0.000 1.393 88 W HN 1.137 nan 8.180 nan 0.000 0.499 89 G N 0.032 108.819 108.800 -0.022 0.000 2.613 89 G HA2 0.201 4.171 3.960 0.017 0.000 0.303 89 G HA3 0.201 4.171 3.960 0.017 0.000 0.303 89 G C -0.612 174.169 174.900 -0.199 0.000 1.312 89 G CA -0.852 44.146 45.100 -0.170 0.000 1.036 89 G HN 0.900 nan 8.290 nan 0.000 0.513 90 H N -0.973 117.679 119.070 -0.697 0.000 2.539 90 H HA 0.194 4.760 4.556 0.017 0.000 0.267 90 H C 0.794 175.679 175.328 -0.738 0.000 0.982 90 H CA 0.151 55.793 56.048 -0.677 0.000 1.146 90 H CB 0.207 29.506 29.762 -0.772 0.000 1.382 90 H HN 0.360 nan 8.280 nan 0.000 0.577 91 F N -1.275 118.593 119.950 -0.138 0.000 2.581 91 F HA 0.184 4.722 4.527 0.017 0.000 0.278 91 F C 1.205 176.816 175.800 -0.314 0.000 1.000 91 F CA -0.208 57.461 58.000 -0.551 0.000 1.230 91 F CB -0.016 38.625 39.000 -0.599 0.000 1.008 91 F HN -0.013 nan 8.300 nan 0.000 0.695 92 S N -1.118 114.588 115.700 0.011 0.000 2.823 92 S HA 0.848 5.329 4.470 0.017 0.000 0.316 92 S C -0.534 174.101 174.600 0.058 0.000 1.116 92 S CA -0.528 57.694 58.200 0.038 0.000 0.911 92 S CB 2.140 65.371 63.200 0.051 0.000 1.276 92 S HN -0.029 nan 8.310 nan 0.000 0.565 93 T N 0.466 115.061 114.554 0.067 0.000 3.097 93 T HA 0.549 4.909 4.350 0.017 0.000 0.332 93 T C -1.431 173.235 174.700 -0.057 0.000 1.269 93 T CA -0.541 61.566 62.100 0.011 0.000 1.076 93 T CB 1.496 70.397 68.868 0.056 0.000 1.209 93 T HN 0.608 nan 8.240 nan 0.000 0.474 94 V N 2.575 122.361 119.914 -0.214 0.000 2.628 94 V HA 0.689 4.820 4.120 0.017 0.000 0.306 94 V C -1.173 174.682 176.094 -0.400 0.000 1.045 94 V CA -0.846 61.358 62.300 -0.161 0.000 0.905 94 V CB 1.648 33.437 31.823 -0.057 0.000 0.997 94 V HN 0.881 nan 8.190 nan 0.000 0.436 95 W N 3.499 124.806 121.300 0.012 0.000 2.761 95 W HA 0.694 5.364 4.660 0.017 0.000 0.340 95 W C -0.647 175.895 176.519 0.038 0.000 1.072 95 W CA -0.790 56.566 57.345 0.018 0.000 1.215 95 W CB 1.728 31.187 29.460 -0.002 0.000 1.420 95 W HN 0.399 nan 8.180 nan 0.000 0.519 96 L N 3.820 125.210 121.223 0.278 0.000 2.268 96 L HA 0.608 4.958 4.340 0.017 0.000 0.289 96 L C -0.085 176.971 176.870 0.311 0.000 1.064 96 L CA -0.035 54.937 54.840 0.220 0.000 0.824 96 L CB -0.328 41.793 42.059 0.104 0.000 1.202 96 L HN 0.362 nan 8.230 nan 0.000 0.433 97 S N 3.985 119.891 115.700 0.344 0.000 2.599 97 S HA 0.522 5.002 4.470 0.017 0.000 0.294 97 S C -1.000 173.882 174.600 0.470 0.000 1.094 97 S CA -0.850 57.575 58.200 0.376 0.000 0.931 97 S CB 1.343 64.737 63.200 0.323 0.000 1.093 97 S HN 0.727 nan 8.310 nan 0.000 0.488 98 W N 2.688 124.134 121.300 0.244 0.000 2.351 98 W HA 0.355 5.026 4.660 0.018 0.000 0.311 98 W C -1.237 175.368 176.519 0.143 0.000 1.168 98 W CA -0.182 57.185 57.345 0.037 0.000 1.200 98 W CB 1.204 30.596 29.460 -0.114 0.000 1.221 98 W HN 0.797 nan 8.180 nan 0.000 0.519 99 D N 5.787 125.753 120.400 -0.724 0.000 2.380 99 D HA 0.128 4.779 4.640 0.017 0.000 0.230 99 D C 1.271 177.146 176.300 -0.709 0.000 1.154 99 D CA -0.156 53.593 54.000 -0.419 0.000 0.859 99 D CB 0.371 41.051 40.800 -0.200 0.000 1.045 99 D HN 0.428 nan 8.370 nan 0.000 0.495 100 I N 2.560 123.006 120.570 -0.208 0.000 2.286 100 I HA -0.274 3.906 4.170 0.017 0.000 0.248 100 I C 2.328 178.427 176.117 -0.031 0.000 1.115 100 I CA 0.867 62.216 61.300 0.083 0.000 1.392 100 I CB -0.108 37.951 38.000 0.098 0.000 1.065 100 I HN 0.513 nan 8.210 nan 0.000 0.418 101 Q N 1.215 120.931 119.800 -0.140 0.000 1.941 101 Q HA -0.121 4.229 4.340 0.017 0.000 0.201 101 Q C 1.927 177.864 176.000 -0.105 0.000 0.982 101 Q CA 1.773 57.508 55.803 -0.113 0.000 0.839 101 Q CB -0.349 28.302 28.738 -0.144 0.000 0.904 101 Q HN 0.486 nan 8.270 nan 0.000 0.427 102 G N 0.432 109.143 108.800 -0.148 0.000 3.332 102 G HA2 -0.007 3.964 3.960 0.017 0.000 0.242 102 G HA3 -0.007 3.964 3.960 0.017 0.000 0.242 102 G C -0.488 174.273 174.900 -0.232 0.000 1.276 102 G CA -0.206 44.812 45.100 -0.137 0.000 0.988 102 G HN 0.411 nan 8.290 nan 0.000 0.517 103 K N 0.232 120.475 120.400 -0.261 0.000 3.421 103 K HA -0.273 4.057 4.320 0.017 0.000 0.268 103 K C 0.411 176.567 176.600 -0.739 0.000 0.840 103 K CA 1.201 57.318 56.287 -0.282 0.000 0.627 103 K CB -1.347 31.244 32.500 0.150 0.000 1.561 103 K HN 0.739 nan 8.250 nan 0.000 0.458 104 K N -0.861 118.817 120.400 -1.204 0.000 2.495 104 K HA 0.489 4.819 4.320 0.017 0.000 0.268 104 K C -0.946 175.115 176.600 -0.899 0.000 1.008 104 K CA -1.045 54.749 56.287 -0.821 0.000 0.882 104 K CB 1.045 33.383 32.500 -0.271 0.000 1.443 104 K HN -0.137 nan 8.250 nan 0.000 0.447 105 F N 0.870 120.691 119.950 -0.215 0.000 2.375 105 F HA 0.412 4.950 4.527 0.017 0.000 0.333 105 F C 0.443 176.234 175.800 -0.016 0.000 1.104 105 F CA -0.122 57.869 58.000 -0.015 0.000 1.149 105 F CB 1.854 40.941 39.000 0.145 0.000 1.190 105 F HN 0.436 nan 8.300 nan 0.000 0.533 106 V N -0.470 119.597 119.914 0.255 0.000 3.182 106 V HA 0.962 5.092 4.120 0.017 0.000 0.308 106 V C -1.185 174.996 176.094 0.145 0.000 1.240 106 V CA -1.409 60.973 62.300 0.137 0.000 1.063 106 V CB 1.416 33.249 31.823 0.017 0.000 1.076 106 V HN 0.934 nan 8.190 nan 0.000 0.446 107 A N 2.840 125.724 122.820 0.106 0.000 2.273 107 A HA 0.812 5.143 4.320 0.017 0.000 0.315 107 A C -0.470 177.160 177.584 0.076 0.000 1.256 107 A CA -0.500 51.607 52.037 0.117 0.000 0.851 107 A CB 1.028 20.107 19.000 0.132 0.000 1.172 107 A HN 1.332 nan 8.150 nan 0.000 0.508 108 M N 3.902 123.551 119.600 0.081 0.000 2.047 108 M HA 0.327 4.817 4.480 0.017 0.000 0.342 108 M C -0.326 176.028 176.300 0.090 0.000 1.058 108 M CA -0.330 54.974 55.300 0.006 0.000 0.991 108 M CB 0.437 33.032 32.600 -0.008 0.000 1.474 108 M HN 0.646 nan 8.290 nan 0.000 0.419 109 K N 4.731 125.152 120.400 0.034 0.000 2.285 109 K HA 0.380 4.710 4.320 0.017 0.000 0.286 109 K C -1.526 175.074 176.600 -0.000 0.000 1.072 109 K CA -0.379 55.950 56.287 0.070 0.000 0.913 109 K CB 0.783 33.372 32.500 0.148 0.000 1.067 109 K HN 0.614 nan 8.250 nan 0.000 0.479 110 V N 6.048 126.008 119.914 0.078 0.000 2.275 110 V HA 0.117 4.247 4.120 0.017 0.000 0.272 110 V C -0.068 176.082 176.094 0.094 0.000 1.028 110 V CA -0.955 61.379 62.300 0.055 0.000 0.810 110 V CB 1.071 32.966 31.823 0.120 0.000 1.043 110 V HN 0.545 nan 8.190 nan 0.000 0.453 111 V N 5.079 125.017 119.914 0.040 0.000 2.763 111 V HA 0.047 4.178 4.120 0.017 0.000 0.306 111 V C 0.940 177.043 176.094 0.015 0.000 1.059 111 V CA -0.240 62.074 62.300 0.024 0.000 1.138 111 V CB 0.340 32.162 31.823 -0.002 0.000 0.940 111 V HN 0.773 nan 8.190 nan 0.000 0.489 112 K N 2.822 123.220 120.400 -0.004 0.000 2.414 112 K HA 0.053 4.383 4.320 0.017 0.000 0.272 112 K C 1.484 177.995 176.600 -0.149 0.000 0.993 112 K CA 0.518 56.778 56.287 -0.045 0.000 0.964 112 K CB 0.374 32.942 32.500 0.114 0.000 0.925 112 K HN 0.897 nan 8.250 nan 0.000 0.487 113 S N 1.403 116.781 115.700 -0.538 0.000 2.419 113 S HA -0.164 4.317 4.470 0.017 0.000 0.235 113 S C 1.054 175.609 174.600 -0.075 0.000 1.019 113 S CA 0.515 58.459 58.200 -0.427 0.000 0.982 113 S CB -0.436 62.502 63.200 -0.436 0.000 0.789 113 S HN 0.711 nan 8.310 nan 0.000 0.490 114 A N 2.093 124.926 122.820 0.022 0.000 2.642 114 A HA -0.040 4.290 4.320 0.017 0.000 0.228 114 A C 1.321 178.882 177.584 -0.039 0.000 1.045 114 A CA 0.689 52.709 52.037 -0.029 0.000 0.760 114 A CB -0.298 18.590 19.000 -0.186 0.000 0.958 114 A HN 0.624 nan 8.150 nan 0.000 0.505 115 E N 0.730 120.898 120.200 -0.054 0.000 2.021 115 E HA -0.322 4.039 4.350 0.017 0.000 0.200 115 E C 1.660 178.258 176.600 -0.003 0.000 1.015 115 E CA 2.065 58.455 56.400 -0.016 0.000 0.824 115 E CB -0.307 29.387 29.700 -0.009 0.000 0.762 115 E HN 0.972 nan 8.360 nan 0.000 0.454 116 H N -0.659 118.326 119.070 -0.142 0.000 2.290 116 H HA -0.202 4.364 4.556 0.017 0.000 0.298 116 H C 1.867 177.187 175.328 -0.014 0.000 1.087 116 H CA 2.466 58.446 56.048 -0.114 0.000 1.291 116 H CB -0.605 29.038 29.762 -0.199 0.000 1.369 116 H HN 0.288 nan 8.280 nan 0.000 0.492 117 Y N 0.464 120.670 120.300 -0.157 0.000 2.102 117 Y HA -0.262 4.298 4.550 0.017 0.000 0.280 117 Y C 2.997 178.783 175.900 -0.190 0.000 1.178 117 Y CA 1.819 59.796 58.100 -0.206 0.000 1.146 117 Y CB -1.320 37.111 38.460 -0.049 0.000 0.968 117 Y HN 0.303 nan 8.280 nan 0.000 0.504 118 T N -0.563 114.026 114.554 0.058 0.000 2.788 118 T HA -0.192 4.168 4.350 0.017 0.000 0.268 118 T C 1.806 176.491 174.700 -0.026 0.000 1.044 118 T CA 1.474 63.582 62.100 0.015 0.000 1.139 118 T CB -0.195 68.688 68.868 0.026 0.000 0.867 118 T HN 0.423 nan 8.240 nan 0.000 0.454 119 E N 0.687 120.850 120.200 -0.061 0.000 2.047 119 E HA -0.140 4.221 4.350 0.017 0.000 0.191 119 E C 2.371 178.916 176.600 -0.092 0.000 0.987 119 E CA 1.565 57.933 56.400 -0.053 0.000 0.799 119 E CB 0.019 29.704 29.700 -0.025 0.000 0.752 119 E HN 0.642 nan 8.360 nan 0.000 0.449 120 T N -1.920 112.501 114.554 -0.222 0.000 3.055 120 T HA 0.155 4.516 4.350 0.017 0.000 0.265 120 T C 1.813 176.417 174.700 -0.161 0.000 1.111 120 T CA 0.631 62.594 62.100 -0.228 0.000 1.118 120 T CB 0.149 68.798 68.868 -0.366 0.000 0.909 120 T HN 0.172 nan 8.240 nan 0.000 0.501 121 A N 1.716 124.469 122.820 -0.112 0.000 1.968 121 A HA 0.237 4.568 4.320 0.017 0.000 0.217 121 A C 2.324 179.886 177.584 -0.037 0.000 1.169 121 A CA 0.882 52.878 52.037 -0.068 0.000 0.638 121 A CB -0.747 18.227 19.000 -0.042 0.000 0.812 121 A HN 0.541 nan 8.150 nan 0.000 0.446 122 L N -0.311 120.900 121.223 -0.020 0.000 2.017 122 L HA -0.197 4.154 4.340 0.017 0.000 0.208 122 L C 2.092 178.988 176.870 0.042 0.000 1.073 122 L CA 1.513 56.365 54.840 0.020 0.000 0.745 122 L CB -0.853 41.229 42.059 0.038 0.000 0.894 122 L HN 0.332 nan 8.230 nan 0.000 0.432 123 D N 0.139 120.550 120.400 0.019 0.000 2.123 123 D HA -0.263 4.388 4.640 0.017 0.000 0.196 123 D C 1.986 178.284 176.300 -0.004 0.000 0.992 123 D CA 1.512 55.532 54.000 0.033 0.000 0.833 123 D CB -0.111 40.607 40.800 -0.136 0.000 0.954 123 D HN 0.446 nan 8.370 nan 0.000 0.455 124 E N 0.350 120.512 120.200 -0.064 0.000 2.204 124 E HA -0.139 4.221 4.350 0.017 0.000 0.195 124 E C 2.157 178.775 176.600 0.031 0.000 0.990 124 E CA 0.561 56.930 56.400 -0.052 0.000 0.821 124 E CB 0.021 29.692 29.700 -0.048 0.000 0.750 124 E HN 0.307 nan 8.360 nan 0.000 0.477 125 I N -0.163 120.440 120.570 0.055 0.000 2.584 125 I HA -0.118 4.063 4.170 0.017 0.000 0.255 125 I C 2.443 178.642 176.117 0.136 0.000 1.145 125 I CA 0.306 61.655 61.300 0.081 0.000 1.462 125 I CB -0.199 37.832 38.000 0.053 0.000 1.102 125 I HN 0.022 nan 8.210 nan 0.000 0.433 126 R N 1.071 121.681 120.500 0.183 0.000 2.080 126 R HA -0.157 4.194 4.340 0.017 0.000 0.236 126 R C 2.333 178.871 176.300 0.396 0.000 1.137 126 R CA 1.473 57.758 56.100 0.307 0.000 0.943 126 R CB -0.568 29.988 30.300 0.426 0.000 0.846 126 R HN 0.284 nan 8.270 nan 0.000 0.431 127 L N 0.674 122.053 121.223 0.261 0.000 1.955 127 L HA -0.230 4.120 4.340 0.017 0.000 0.213 127 L C 2.514 179.436 176.870 0.087 0.000 1.072 127 L CA 1.429 56.271 54.840 0.003 0.000 0.755 127 L CB -0.623 41.292 42.059 -0.239 0.000 0.888 127 L HN 0.189 nan 8.230 nan 0.000 0.432 128 L N -0.426 120.854 121.223 0.095 0.000 2.129 128 L HA -0.274 4.077 4.340 0.017 0.000 0.212 128 L C 2.652 179.620 176.870 0.163 0.000 1.087 128 L CA 1.406 56.330 54.840 0.139 0.000 0.757 128 L CB -0.518 41.645 42.059 0.173 0.000 0.896 128 L HN 0.277 nan 8.230 nan 0.000 0.434 129 K N -1.005 119.497 120.400 0.171 0.000 2.103 129 K HA -0.122 4.209 4.320 0.017 0.000 0.204 129 K C 2.429 179.151 176.600 0.203 0.000 1.052 129 K CA 1.292 57.680 56.287 0.168 0.000 0.945 129 K CB -0.113 32.480 32.500 0.155 0.000 0.722 129 K HN 0.108 nan 8.250 nan 0.000 0.443 130 S N 0.771 116.634 115.700 0.272 0.000 2.356 130 S HA -0.119 4.361 4.470 0.017 0.000 0.223 130 S C 1.984 176.740 174.600 0.259 0.000 1.032 130 S CA 1.128 59.514 58.200 0.309 0.000 1.005 130 S CB -0.170 63.352 63.200 0.536 0.000 0.867 130 S HN 0.063 nan 8.310 nan 0.000 0.449 131 V N 2.313 122.375 119.914 0.246 0.000 2.568 131 V HA -0.142 3.988 4.120 0.017 0.000 0.253 131 V C 2.616 178.906 176.094 0.327 0.000 1.072 131 V CA 2.109 64.605 62.300 0.326 0.000 1.084 131 V CB -0.811 31.165 31.823 0.256 0.000 0.676 131 V HN 0.458 nan 8.190 nan 0.000 0.469 132 R N -0.033 120.602 120.500 0.225 0.000 2.100 132 R HA -0.044 4.306 4.340 0.017 0.000 0.220 132 R C 1.967 178.369 176.300 0.171 0.000 1.091 132 R CA 1.231 57.433 56.100 0.170 0.000 0.986 132 R CB -0.010 30.370 30.300 0.132 0.000 0.888 132 R HN 0.547 nan 8.270 nan 0.000 0.444 133 N N -0.048 118.759 118.700 0.179 0.000 2.387 133 N HA -0.012 4.739 4.740 0.017 0.000 0.176 133 N C 1.599 177.211 175.510 0.171 0.000 1.022 133 N CA 0.734 53.875 53.050 0.152 0.000 0.883 133 N CB -0.132 38.428 38.487 0.123 0.000 1.019 133 N HN 0.013 nan 8.380 nan 0.000 0.435 134 S N 0.356 116.174 115.700 0.195 0.000 2.432 134 S HA -0.188 4.293 4.470 0.017 0.000 0.243 134 S C 0.346 175.049 174.600 0.171 0.000 1.069 134 S CA 1.553 59.845 58.200 0.153 0.000 1.047 134 S CB -0.110 63.136 63.200 0.077 0.000 0.854 134 S HN 0.428 nan 8.310 nan 0.000 0.474 135 D N -1.815 118.753 120.400 0.280 0.000 2.369 135 D HA 0.082 4.733 4.640 0.017 0.000 0.185 135 D C -2.544 173.896 176.300 0.233 0.000 1.253 135 D CA -0.759 53.395 54.000 0.257 0.000 1.107 135 D CB 0.760 41.738 40.800 0.296 0.000 1.588 135 D HN -0.009 nan 8.370 nan 0.000 0.561 136 P HA -0.049 nan 4.420 nan 0.000 0.223 136 P C 0.808 178.138 177.300 0.050 0.000 1.151 136 P CA 0.462 63.607 63.100 0.075 0.000 0.787 136 P CB 0.524 32.263 31.700 0.065 0.000 0.788 137 N N 0.014 118.758 118.700 0.072 0.000 2.494 137 N HA -0.046 4.704 4.740 0.017 0.000 0.182 137 N C 0.379 175.924 175.510 0.059 0.000 1.076 137 N CA 0.630 53.714 53.050 0.057 0.000 0.908 137 N CB -0.349 38.174 38.487 0.060 0.000 0.967 137 N HN 0.199 nan 8.380 nan 0.000 0.449 138 D N 1.515 121.966 120.400 0.086 0.000 2.317 138 D HA 0.103 4.754 4.640 0.017 0.000 0.252 138 D C -1.400 174.892 176.300 -0.014 0.000 1.174 138 D CA -2.111 51.944 54.000 0.092 0.000 0.866 138 D CB 1.630 42.585 40.800 0.259 0.000 1.127 138 D HN 0.040 nan 8.370 nan 0.000 0.467 139 P HA -0.071 nan 4.420 nan 0.000 0.229 139 P C 0.652 177.914 177.300 -0.064 0.000 1.160 139 P CA 0.377 63.458 63.100 -0.033 0.000 0.777 139 P CB 0.524 32.222 31.700 -0.004 0.000 0.814 140 N N 0.538 119.212 118.700 -0.042 0.000 2.244 140 N HA -0.120 4.631 4.740 0.017 0.000 0.183 140 N C 1.936 177.315 175.510 -0.217 0.000 1.016 140 N CA 0.633 53.661 53.050 -0.037 0.000 0.866 140 N CB -0.637 37.916 38.487 0.111 0.000 0.980 140 N HN 0.193 nan 8.380 nan 0.000 0.430 141 R N 1.399 121.572 120.500 -0.545 0.000 2.153 141 R HA -0.149 4.201 4.340 0.017 0.000 0.252 141 R C 0.834 176.901 176.300 -0.388 0.000 1.158 141 R CA 1.325 56.861 56.100 -0.939 0.000 0.975 141 R CB 0.076 29.877 30.300 -0.831 0.000 0.871 141 R HN 0.133 nan 8.270 nan 0.000 0.450 142 E N -0.126 119.946 120.200 -0.214 0.000 2.515 142 E HA -0.155 4.206 4.350 0.017 0.000 0.201 142 E C 1.199 177.756 176.600 -0.071 0.000 1.071 142 E CA 0.691 57.027 56.400 -0.107 0.000 0.880 142 E CB -0.027 29.632 29.700 -0.069 0.000 0.828 142 E HN 0.336 nan 8.360 nan 0.000 0.540 143 M N -0.370 119.184 119.600 -0.077 0.000 2.561 143 M HA 0.042 4.533 4.480 0.017 0.000 0.238 143 M C 0.051 176.340 176.300 -0.017 0.000 1.131 143 M CA 0.085 55.364 55.300 -0.035 0.000 1.046 143 M CB 0.581 33.171 32.600 -0.016 0.000 1.532 143 M HN -0.291 nan 8.290 nan 0.000 0.497 144 V N -0.003 119.900 119.914 -0.018 0.000 2.769 144 V HA 0.452 4.583 4.120 0.017 0.000 0.312 144 V C -0.193 175.909 176.094 0.012 0.000 1.061 144 V CA -1.823 60.488 62.300 0.018 0.000 0.931 144 V CB 1.908 33.779 31.823 0.080 0.000 1.010 144 V HN 0.024 nan 8.190 nan 0.000 0.433 145 V N 1.571 121.486 119.914 0.002 0.000 2.540 145 V HA 0.291 4.422 4.120 0.017 0.000 0.297 145 V C 0.008 176.158 176.094 0.092 0.000 1.024 145 V CA -0.124 62.172 62.300 -0.006 0.000 1.105 145 V CB 0.316 32.040 31.823 -0.165 0.000 0.938 145 V HN 0.843 nan 8.190 nan 0.000 0.482 146 Q N 3.587 123.472 119.800 0.142 0.000 2.243 146 Q HA 0.475 4.825 4.340 0.017 0.000 0.252 146 Q C -0.545 175.639 176.000 0.308 0.000 0.909 146 Q CA -0.796 55.115 55.803 0.180 0.000 0.922 146 Q CB 2.100 30.901 28.738 0.104 0.000 1.215 146 Q HN 0.904 nan 8.270 nan 0.000 0.427 147 L N 3.691 125.064 121.223 0.250 0.000 2.278 147 L HA 0.125 4.475 4.340 0.017 0.000 0.287 147 L C 0.406 177.277 176.870 0.001 0.000 1.072 147 L CA 0.526 55.417 54.840 0.085 0.000 0.819 147 L CB 0.106 42.191 42.059 0.045 0.000 1.176 147 L HN 0.715 nan 8.230 nan 0.000 0.435 148 L N 2.831 124.012 121.223 -0.069 0.000 2.023 148 L HA 0.172 4.523 4.340 0.017 0.000 0.205 148 L C 0.404 177.272 176.870 -0.004 0.000 1.073 148 L CA 0.995 55.825 54.840 -0.016 0.000 0.745 148 L CB -0.185 41.865 42.059 -0.014 0.000 0.900 148 L HN 0.730 nan 8.230 nan 0.000 0.435 149 D N -1.827 118.538 120.400 -0.058 0.000 2.615 149 D HA 0.268 4.919 4.640 0.017 0.000 0.267 149 D C -1.997 174.291 176.300 -0.021 0.000 1.236 149 D CA -0.708 53.322 54.000 0.048 0.000 0.839 149 D CB 1.709 42.646 40.800 0.229 0.000 1.380 149 D HN 0.134 nan 8.370 nan 0.000 0.433 150 D N -0.016 120.443 120.400 0.098 0.000 2.602 150 D HA 0.618 5.268 4.640 0.017 0.000 0.236 150 D C -0.760 175.681 176.300 0.235 0.000 1.209 150 D CA -0.527 53.478 54.000 0.008 0.000 0.831 150 D CB 1.801 42.581 40.800 -0.034 0.000 1.478 150 D HN 0.417 nan 8.370 nan 0.000 0.438 151 F N -2.227 117.738 119.950 0.025 0.000 3.265 151 F HA 0.570 5.107 4.527 0.017 0.000 0.328 151 F C -1.954 173.881 175.800 0.059 0.000 1.117 151 F CA -1.131 56.902 58.000 0.056 0.000 0.850 151 F CB 0.974 40.029 39.000 0.092 0.000 1.470 151 F HN 0.261 nan 8.300 nan 0.000 0.473 152 K N 1.435 122.088 120.400 0.422 0.000 2.395 152 K HA 0.879 5.210 4.320 0.017 0.000 0.247 152 K C -1.452 175.379 176.600 0.384 0.000 0.973 152 K CA -0.943 55.503 56.287 0.265 0.000 0.828 152 K CB 3.197 35.804 32.500 0.178 0.000 1.272 152 K HN 0.828 nan 8.250 nan 0.000 0.439 153 I N -2.461 118.260 120.570 0.251 0.000 2.722 153 I HA 0.425 4.605 4.170 0.017 0.000 0.292 153 I C -1.043 175.130 176.117 0.095 0.000 1.267 153 I CA -0.608 60.825 61.300 0.223 0.000 1.036 153 I CB 2.272 40.447 38.000 0.292 0.000 1.281 153 I HN 0.448 nan 8.210 nan 0.000 0.423 154 S N 3.004 118.746 115.700 0.070 0.000 2.549 154 S HA 0.959 5.440 4.470 0.017 0.000 0.297 154 S C -0.162 174.420 174.600 -0.030 0.000 1.115 154 S CA 0.099 58.321 58.200 0.036 0.000 1.059 154 S CB 1.629 64.866 63.200 0.061 0.000 1.046 154 S HN 1.123 nan 8.310 nan 0.000 0.506 155 G N 1.108 109.879 108.800 -0.049 0.000 3.022 155 G HA2 0.465 4.436 3.960 0.017 0.000 0.284 155 G HA3 0.465 4.436 3.960 0.017 0.000 0.284 155 G C 0.771 175.643 174.900 -0.045 0.000 1.375 155 G CA -0.161 44.898 45.100 -0.067 0.000 0.902 155 G HN 0.685 nan 8.290 nan 0.000 0.538 156 V N 1.128 120.972 119.914 -0.117 0.000 2.277 156 V HA -0.295 3.836 4.120 0.017 0.000 0.253 156 V C 2.364 178.392 176.094 -0.111 0.000 1.067 156 V CA 2.422 64.595 62.300 -0.212 0.000 1.047 156 V CB -1.281 30.166 31.823 -0.626 0.000 0.649 156 V HN 0.725 nan 8.190 nan 0.000 0.447 157 N N 1.171 119.856 118.700 -0.026 0.000 2.058 157 N HA 0.067 4.817 4.740 0.017 0.000 0.180 157 N C 0.945 176.500 175.510 0.075 0.000 1.097 157 N CA 1.404 54.485 53.050 0.051 0.000 0.921 157 N CB -0.368 38.197 38.487 0.131 0.000 1.033 157 N HN 0.499 nan 8.380 nan 0.000 0.437 158 G N -0.418 108.465 108.800 0.139 0.000 3.291 158 G HA2 0.380 4.351 3.960 0.017 0.000 0.173 158 G HA3 0.380 4.351 3.960 0.017 0.000 0.173 158 G C -1.052 173.975 174.900 0.213 0.000 1.099 158 G CA -0.133 45.041 45.100 0.124 0.000 0.794 158 G HN 0.523 nan 8.290 nan 0.000 0.651 159 T N -1.265 113.404 114.554 0.193 0.000 2.829 159 T HA 0.620 4.980 4.350 0.017 0.000 0.282 159 T C -0.687 174.197 174.700 0.308 0.000 0.990 159 T CA -0.438 61.802 62.100 0.232 0.000 1.028 159 T CB 1.234 70.186 68.868 0.140 0.000 0.951 159 T HN 0.473 nan 8.240 nan 0.000 0.460 160 H N 1.765 120.868 119.070 0.056 0.000 2.472 160 H HA 0.403 4.969 4.556 0.017 0.000 0.338 160 H C -0.097 175.226 175.328 -0.008 0.000 1.133 160 H CA -1.232 54.837 56.048 0.035 0.000 1.216 160 H CB 1.413 31.194 29.762 0.031 0.000 1.497 160 H HN 0.351 nan 8.280 nan 0.000 0.500 161 I N 2.567 123.180 120.570 0.071 0.000 2.440 161 I HA 0.089 4.269 4.170 0.017 0.000 0.294 161 I C 0.216 176.237 176.117 -0.161 0.000 0.995 161 I CA -0.290 60.985 61.300 -0.042 0.000 1.306 161 I CB 0.864 38.843 38.000 -0.034 0.000 1.407 161 I HN 0.583 nan 8.210 nan 0.000 0.501 162 C N 6.877 125.936 119.300 -0.402 0.000 2.455 162 C HA 0.672 5.143 4.460 0.017 0.000 0.320 162 C C 0.119 174.740 174.990 -0.615 0.000 1.226 162 C CA -0.792 57.842 59.018 -0.641 0.000 1.569 162 C CB 1.211 28.140 27.740 -1.353 0.000 2.200 162 C HN 0.679 nan 8.230 nan 0.000 0.491 163 M N 2.409 121.742 119.600 -0.444 0.000 2.321 163 M HA 0.533 5.023 4.480 0.017 0.000 0.315 163 M C -0.972 174.968 176.300 -0.600 0.000 1.052 163 M CA -0.384 54.608 55.300 -0.514 0.000 0.936 163 M CB 1.974 34.304 32.600 -0.449 0.000 1.639 163 M HN 0.372 nan 8.290 nan 0.000 0.433 164 V N 3.867 123.384 119.914 -0.661 0.000 2.398 164 V HA 0.570 4.701 4.120 0.017 0.000 0.286 164 V C -0.941 174.793 176.094 -0.599 0.000 1.026 164 V CA -0.363 61.628 62.300 -0.515 0.000 0.868 164 V CB 1.073 32.648 31.823 -0.414 0.000 0.982 164 V HN 0.601 nan 8.190 nan 0.000 0.443 165 F N 1.373 121.289 119.950 -0.057 0.000 2.603 165 F HA 0.548 5.085 4.527 0.017 0.000 0.317 165 F C 0.625 176.422 175.800 -0.004 0.000 1.066 165 F CA -1.219 56.770 58.000 -0.020 0.000 0.941 165 F CB 1.422 40.413 39.000 -0.015 0.000 1.291 165 F HN 0.484 nan 8.300 nan 0.000 0.472 166 E N 0.121 120.463 120.200 0.236 0.000 2.428 166 E HA 0.326 4.687 4.350 0.017 0.000 0.257 166 E C -0.941 175.742 176.600 0.140 0.000 1.197 166 E CA -0.546 55.941 56.400 0.146 0.000 0.974 166 E CB 0.343 30.113 29.700 0.116 0.000 0.976 166 E HN 0.227 nan 8.360 nan 0.000 0.463 167 V N 1.993 121.979 119.914 0.120 0.000 2.530 167 V HA 0.204 4.334 4.120 0.017 0.000 0.282 167 V C 0.202 176.349 176.094 0.088 0.000 1.048 167 V CA -0.216 62.146 62.300 0.103 0.000 0.997 167 V CB -0.002 31.880 31.823 0.098 0.000 0.987 167 V HN 0.414 nan 8.190 nan 0.000 0.477 168 L N 2.900 124.158 121.223 0.058 0.000 2.301 168 L HA 0.791 5.142 4.340 0.017 0.000 0.264 168 L C 0.929 177.817 176.870 0.031 0.000 1.016 168 L CA -0.498 54.363 54.840 0.035 0.000 0.821 168 L CB 2.074 44.125 42.059 -0.013 0.000 1.346 168 L HN 0.776 nan 8.230 nan 0.000 0.429 169 G N -1.449 107.367 108.800 0.028 0.000 2.574 169 G HA2 0.331 4.301 3.960 0.017 0.000 0.248 169 G HA3 0.331 4.301 3.960 0.017 0.000 0.248 169 G C -0.662 174.220 174.900 -0.029 0.000 1.422 169 G CA -0.364 44.750 45.100 0.023 0.000 1.051 169 G HN 0.569 nan 8.290 nan 0.000 0.560 170 H N -0.910 118.180 119.070 0.034 0.000 2.597 170 H HA 0.318 4.884 4.556 0.017 0.000 0.370 170 H C 0.772 176.161 175.328 0.103 0.000 1.281 170 H CA 0.090 56.130 56.048 -0.014 0.000 1.422 170 H CB 0.437 30.196 29.762 -0.005 0.000 1.524 170 H HN 0.661 nan 8.280 nan 0.000 0.607 171 H N -0.190 119.005 119.070 0.209 0.000 2.508 171 H HA 0.169 4.735 4.556 0.017 0.000 0.358 171 H C 0.531 175.995 175.328 0.226 0.000 1.212 171 H CA -0.756 55.379 56.048 0.144 0.000 1.356 171 H CB 1.058 30.860 29.762 0.066 0.000 1.525 171 H HN 0.441 nan 8.280 nan 0.000 0.578 172 L N 0.738 122.155 121.223 0.323 0.000 2.191 172 L HA -0.170 4.180 4.340 0.017 0.000 0.212 172 L C 2.534 179.526 176.870 0.203 0.000 1.103 172 L CA 0.508 55.504 54.840 0.261 0.000 0.769 172 L CB -0.358 41.774 42.059 0.122 0.000 0.908 172 L HN 0.573 nan 8.230 nan 0.000 0.438 173 L N 0.511 121.728 121.223 -0.011 0.000 2.042 173 L HA -0.239 4.112 4.340 0.017 0.000 0.210 173 L C 2.564 179.462 176.870 0.047 0.000 1.076 173 L CA 1.812 56.593 54.840 -0.098 0.000 0.749 173 L CB -0.730 41.062 42.059 -0.444 0.000 0.893 173 L HN 0.160 nan 8.230 nan 0.000 0.432 174 K N -1.318 119.234 120.400 0.253 0.000 2.063 174 K HA -0.251 4.080 4.320 0.017 0.000 0.208 174 K C 2.059 178.500 176.600 -0.264 0.000 1.048 174 K CA 2.275 58.568 56.287 0.010 0.000 0.928 174 K CB -0.496 31.945 32.500 -0.098 0.000 0.713 174 K HN 0.456 nan 8.250 nan 0.000 0.442 175 W N 0.875 122.168 121.300 -0.012 0.000 2.436 175 W HA 0.021 4.693 4.660 0.019 0.000 0.284 175 W C 1.976 178.432 176.519 -0.105 0.000 1.225 175 W CA 0.376 57.676 57.345 -0.076 0.000 1.271 175 W CB -0.143 29.283 29.460 -0.057 0.000 1.114 175 W HN 0.020 nan 8.180 nan 0.000 0.559 176 I N 0.005 120.635 120.570 0.101 0.000 2.226 176 I HA -0.315 3.865 4.170 0.017 0.000 0.245 176 I C 2.074 178.045 176.117 -0.243 0.000 1.100 176 I CA 1.396 62.699 61.300 0.006 0.000 1.374 176 I CB -0.505 37.537 38.000 0.071 0.000 1.057 176 I HN -0.084 nan 8.210 nan 0.000 0.413 177 I N 0.292 120.686 120.570 -0.293 0.000 2.361 177 I HA -0.266 3.914 4.170 0.017 0.000 0.251 177 I C 2.395 178.211 176.117 -0.503 0.000 1.133 177 I CA 1.089 62.047 61.300 -0.570 0.000 1.413 177 I CB -0.253 37.590 38.000 -0.261 0.000 1.073 177 I HN 0.120 nan 8.210 nan 0.000 0.424 178 K N 0.928 121.121 120.400 -0.344 0.000 2.076 178 K HA -0.044 4.287 4.320 0.017 0.000 0.204 178 K C 2.141 178.626 176.600 -0.193 0.000 1.051 178 K CA 1.385 57.493 56.287 -0.298 0.000 0.949 178 K CB -0.428 31.825 32.500 -0.412 0.000 0.726 178 K HN 0.299 nan 8.250 nan 0.000 0.443 179 S N 0.574 116.203 115.700 -0.119 0.000 2.584 179 S HA -0.118 4.362 4.470 0.017 0.000 0.240 179 S C 0.487 175.019 174.600 -0.114 0.000 0.975 179 S CA 0.903 59.066 58.200 -0.062 0.000 0.949 179 S CB -0.712 62.484 63.200 -0.007 0.000 0.761 179 S HN 0.454 nan 8.310 nan 0.000 0.536 180 N N 0.035 118.587 118.700 -0.247 0.000 2.776 180 N HA -0.258 4.493 4.740 0.017 0.000 0.249 180 N C -0.598 174.826 175.510 -0.144 0.000 1.111 180 N CA 0.910 53.807 53.050 -0.255 0.000 0.711 180 N CB -2.405 36.032 38.487 -0.084 0.000 1.065 180 N HN 0.566 nan 8.380 nan 0.000 0.556 181 Y N -3.386 116.911 120.300 -0.005 0.000 4.569 181 Y HA -0.286 4.274 4.550 0.017 0.000 0.237 181 Y C 1.384 177.293 175.900 0.014 0.000 1.090 181 Y CA 1.104 59.200 58.100 -0.007 0.000 2.052 181 Y CB -2.069 36.382 38.460 -0.014 0.000 1.621 181 Y HN 0.423 nan 8.280 nan 0.000 0.682 182 Q N 0.205 120.060 119.800 0.093 0.000 2.302 182 Q HA 0.404 4.754 4.340 0.017 0.000 0.202 182 Q C 1.553 177.591 176.000 0.063 0.000 0.936 182 Q CA 1.365 57.218 55.803 0.083 0.000 0.886 182 Q CB 0.415 29.177 28.738 0.040 0.000 0.986 182 Q HN 0.733 nan 8.270 nan 0.000 0.487 183 G N 0.408 109.232 108.800 0.041 0.000 2.650 183 G HA2 -0.141 3.829 3.960 0.017 0.000 0.686 183 G HA3 -0.141 3.829 3.960 0.017 0.000 0.686 183 G C -0.809 174.088 174.900 -0.006 0.000 1.205 183 G CA -0.696 44.416 45.100 0.020 0.000 0.781 183 G HN 0.092 nan 8.290 nan 0.000 0.648 184 L N 1.056 122.270 121.223 -0.014 0.000 2.466 184 L HA 0.437 4.787 4.340 0.017 0.000 0.257 184 L C -1.719 175.095 176.870 -0.093 0.000 1.189 184 L CA -1.856 52.956 54.840 -0.047 0.000 0.813 184 L CB 0.509 42.536 42.059 -0.053 0.000 1.118 184 L HN 0.311 nan 8.230 nan 0.000 0.471 185 P HA -0.027 nan 4.420 nan 0.000 0.264 185 P C 0.455 177.642 177.300 -0.189 0.000 1.193 185 P CA -0.168 62.837 63.100 -0.158 0.000 0.763 185 P CB 0.627 32.237 31.700 -0.150 0.000 0.810 186 L N 7.881 128.959 121.223 -0.241 0.000 2.043 186 L HA -0.137 4.214 4.340 0.017 0.000 0.212 186 L C -0.643 176.046 176.870 -0.303 0.000 1.075 186 L CA 2.542 57.218 54.840 -0.274 0.000 0.752 186 L CB -1.700 40.155 42.059 -0.340 0.000 0.891 186 L HN 0.492 nan 8.230 nan 0.000 0.432 187 P HA -0.102 nan 4.420 nan 0.000 0.226 187 P C 1.623 178.766 177.300 -0.260 0.000 1.153 187 P CA 1.246 64.173 63.100 -0.288 0.000 0.777 187 P CB -0.171 31.392 31.700 -0.228 0.000 0.794 188 C N -0.814 118.355 119.300 -0.219 0.000 2.538 188 C HA -0.001 4.470 4.460 0.017 0.000 0.281 188 C C 2.940 177.828 174.990 -0.169 0.000 1.320 188 C CA 0.193 59.099 59.018 -0.187 0.000 1.714 188 C CB -1.210 26.427 27.740 -0.172 0.000 2.095 188 C HN 0.090 nan 8.230 nan 0.000 0.497 189 V N 1.788 121.610 119.914 -0.154 0.000 2.324 189 V HA -0.282 3.849 4.120 0.017 0.000 0.250 189 V C 2.423 178.454 176.094 -0.105 0.000 1.060 189 V CA 1.892 64.146 62.300 -0.076 0.000 1.042 189 V CB -0.729 31.082 31.823 -0.020 0.000 0.650 189 V HN 0.575 nan 8.190 nan 0.000 0.450 190 K N -0.194 120.008 120.400 -0.330 0.000 2.032 190 K HA -0.193 4.137 4.320 0.017 0.000 0.209 190 K C 2.320 178.759 176.600 -0.269 0.000 1.048 190 K CA 1.250 57.220 56.287 -0.529 0.000 0.927 190 K CB -0.249 31.758 32.500 -0.823 0.000 0.712 190 K HN 0.334 nan 8.250 nan 0.000 0.441 191 K N 0.966 121.236 120.400 -0.218 0.000 2.025 191 K HA -0.045 4.286 4.320 0.017 0.000 0.207 191 K C 2.211 178.761 176.600 -0.084 0.000 1.049 191 K CA 1.016 57.217 56.287 -0.144 0.000 0.933 191 K CB -0.347 32.066 32.500 -0.146 0.000 0.714 191 K HN 0.163 nan 8.250 nan 0.000 0.438 192 I N 1.346 121.873 120.570 -0.072 0.000 2.099 192 I HA -0.306 3.875 4.170 0.017 0.000 0.239 192 I C 2.196 178.322 176.117 0.016 0.000 1.066 192 I CA 1.033 62.314 61.300 -0.032 0.000 1.324 192 I CB -0.300 37.685 38.000 -0.025 0.000 1.037 192 I HN 0.035 nan 8.210 nan 0.000 0.401 193 I N 0.447 121.055 120.570 0.062 0.000 2.208 193 I HA -0.341 3.840 4.170 0.017 0.000 0.245 193 I C 2.557 178.747 176.117 0.122 0.000 1.097 193 I CA 1.613 63.000 61.300 0.145 0.000 1.363 193 I CB -1.432 36.745 38.000 0.295 0.000 1.051 193 I HN 0.479 nan 8.210 nan 0.000 0.413 194 Q N 0.737 120.572 119.800 0.060 0.000 2.077 194 Q HA -0.266 4.085 4.340 0.017 0.000 0.206 194 Q C 2.248 178.273 176.000 0.042 0.000 0.989 194 Q CA 1.968 57.799 55.803 0.047 0.000 0.853 194 Q CB 0.051 28.776 28.738 -0.021 0.000 0.907 194 Q HN 0.585 nan 8.270 nan 0.000 0.418 195 Q N -0.655 119.155 119.800 0.015 0.000 2.046 195 Q HA -0.124 4.226 4.340 0.017 0.000 0.200 195 Q C 2.218 178.227 176.000 0.015 0.000 0.975 195 Q CA 1.662 57.469 55.803 0.007 0.000 0.836 195 Q CB 0.045 28.775 28.738 -0.013 0.000 0.896 195 Q HN 0.257 nan 8.270 nan 0.000 0.428 196 V N 0.928 120.854 119.914 0.020 0.000 2.380 196 V HA -0.265 3.865 4.120 0.017 0.000 0.251 196 V C 2.019 178.119 176.094 0.011 0.000 1.063 196 V CA 1.461 63.766 62.300 0.009 0.000 1.055 196 V CB -0.462 31.374 31.823 0.022 0.000 0.657 196 V HN 0.279 nan 8.190 nan 0.000 0.455 197 L N -0.710 120.541 121.223 0.046 0.000 2.291 197 L HA -0.077 4.274 4.340 0.017 0.000 0.214 197 L C 2.441 179.329 176.870 0.030 0.000 1.120 197 L CA 1.515 56.380 54.840 0.042 0.000 0.799 197 L CB -0.762 41.363 42.059 0.111 0.000 0.925 197 L HN 0.352 nan 8.230 nan 0.000 0.446 198 Q N -1.053 118.771 119.800 0.041 0.000 2.123 198 Q HA -0.077 4.273 4.340 0.017 0.000 0.199 198 Q C 2.222 178.261 176.000 0.065 0.000 0.966 198 Q CA 1.226 57.059 55.803 0.050 0.000 0.845 198 Q CB -0.320 28.440 28.738 0.036 0.000 0.907 198 Q HN 0.588 nan 8.270 nan 0.000 0.439 199 G N 0.675 109.500 108.800 0.042 0.000 2.394 199 G HA2 -0.174 3.796 3.960 0.017 0.000 0.215 199 G HA3 -0.174 3.796 3.960 0.017 0.000 0.215 199 G C 1.388 176.330 174.900 0.070 0.000 1.165 199 G CA 0.259 45.402 45.100 0.072 0.000 0.784 199 G HN 0.149 nan 8.290 nan 0.000 0.535 200 L N 0.303 121.493 121.223 -0.055 0.000 2.093 200 L HA -0.034 4.316 4.340 0.017 0.000 0.208 200 L C 2.480 179.160 176.870 -0.317 0.000 1.085 200 L CA 1.308 55.979 54.840 -0.281 0.000 0.755 200 L CB -0.313 41.498 42.059 -0.414 0.000 0.904 200 L HN 0.186 nan 8.230 nan 0.000 0.435 201 D N -0.576 119.765 120.400 -0.098 0.000 2.097 201 D HA -0.287 4.363 4.640 0.017 0.000 0.195 201 D C 2.095 178.448 176.300 0.088 0.000 0.989 201 D CA 1.295 55.303 54.000 0.013 0.000 0.827 201 D CB -0.118 40.724 40.800 0.069 0.000 0.966 201 D HN 0.302 nan 8.370 nan 0.000 0.456 202 Y N 0.581 120.897 120.300 0.026 0.000 2.165 202 Y HA -0.169 4.390 4.550 0.015 0.000 0.286 202 Y C 1.906 177.864 175.900 0.097 0.000 1.155 202 Y CA 1.503 59.640 58.100 0.061 0.000 1.164 202 Y CB -0.137 38.352 38.460 0.049 0.000 0.978 202 Y HN 0.031 nan 8.280 nan 0.000 0.513 203 L N -1.167 120.087 121.223 0.052 0.000 1.973 203 L HA -0.240 4.110 4.340 0.017 0.000 0.208 203 L C 2.490 179.437 176.870 0.129 0.000 1.073 203 L CA 1.482 56.354 54.840 0.054 0.000 0.746 203 L CB -1.099 41.078 42.059 0.197 0.000 0.891 203 L HN 0.210 nan 8.230 nan 0.000 0.433 204 H N -0.384 118.703 119.070 0.028 0.000 2.325 204 H HA -0.173 4.393 4.556 0.016 0.000 0.293 204 H C 2.295 177.642 175.328 0.031 0.000 1.106 204 H CA 1.994 58.072 56.048 0.051 0.000 1.247 204 H CB -0.810 28.995 29.762 0.072 0.000 1.359 204 H HN 0.280 nan 8.280 nan 0.000 0.488 205 T N 0.871 115.505 114.554 0.134 0.000 2.837 205 T HA -0.017 4.343 4.350 0.017 0.000 0.242 205 T C 1.906 176.596 174.700 -0.017 0.000 1.044 205 T CA 0.663 62.800 62.100 0.061 0.000 1.202 205 T CB 0.156 69.061 68.868 0.062 0.000 0.905 205 T HN 0.192 nan 8.240 nan 0.000 0.413 206 K N 0.919 121.231 120.400 -0.147 0.000 2.283 206 K HA 0.075 4.405 4.320 0.017 0.000 0.202 206 K C 2.003 178.484 176.600 -0.198 0.000 1.048 206 K CA 0.611 56.769 56.287 -0.214 0.000 0.948 206 K CB -0.446 31.822 32.500 -0.386 0.000 0.742 206 K HN 0.407 nan 8.250 nan 0.000 0.458 207 C N -0.236 118.952 119.300 -0.188 0.000 3.188 207 C HA 0.267 4.737 4.460 0.017 0.000 0.315 207 C C 0.285 175.374 174.990 0.165 0.000 1.285 207 C CA -0.626 58.389 59.018 -0.006 0.000 1.729 207 C CB 0.071 27.781 27.740 -0.049 0.000 2.257 207 C HN 0.409 nan 8.230 nan 0.000 0.645 208 R N 0.615 121.194 120.500 0.132 0.000 3.333 208 R HA -0.148 4.202 4.340 0.017 0.000 0.256 208 R C -0.777 175.672 176.300 0.249 0.000 1.010 208 R CA 0.614 56.835 56.100 0.202 0.000 0.680 208 R CB -2.473 27.971 30.300 0.240 0.000 1.102 208 R HN 0.570 nan 8.270 nan 0.000 0.440 209 I N 0.834 121.485 120.570 0.136 0.000 2.509 209 I HA 0.451 4.632 4.170 0.017 0.000 0.293 209 I C 0.749 176.904 176.117 0.064 0.000 1.020 209 I CA -0.969 60.345 61.300 0.022 0.000 1.088 209 I CB 1.931 39.864 38.000 -0.112 0.000 1.267 209 I HN -0.040 nan 8.210 nan 0.000 0.430 210 I N 4.476 125.062 120.570 0.026 0.000 2.355 210 I HA 0.194 4.375 4.170 0.017 0.000 0.288 210 I C 0.853 177.012 176.117 0.071 0.000 0.999 210 I CA -0.500 60.842 61.300 0.070 0.000 1.163 210 I CB 1.420 39.468 38.000 0.079 0.000 1.316 210 I HN 0.674 nan 8.210 nan 0.000 0.454 211 H N 4.759 123.867 119.070 0.064 0.000 2.421 211 H HA -0.183 4.383 4.556 0.017 0.000 0.298 211 H C 1.706 177.018 175.328 -0.025 0.000 1.087 211 H CA 2.440 58.495 56.048 0.011 0.000 1.330 211 H CB 0.381 30.167 29.762 0.039 0.000 1.388 211 H HN 0.913 nan 8.280 nan 0.000 0.526 212 T N -3.872 110.743 114.554 0.101 0.000 8.089 212 T HA -0.321 4.039 4.350 0.017 0.000 0.315 212 T C 0.351 175.070 174.700 0.032 0.000 2.025 212 T CA 1.488 63.575 62.100 -0.021 0.000 3.021 212 T CB -1.884 66.901 68.868 -0.139 0.000 2.356 212 T HN 0.657 nan 8.240 nan 0.000 1.220 213 D N 0.466 120.998 120.400 0.221 0.000 2.823 213 D HA 0.317 4.967 4.640 0.017 0.000 0.255 213 D C -0.504 175.933 176.300 0.229 0.000 1.257 213 D CA -0.541 53.570 54.000 0.185 0.000 0.803 213 D CB 0.135 40.972 40.800 0.061 0.000 1.384 213 D HN 0.429 nan 8.370 nan 0.000 0.541 214 I N 3.054 123.659 120.570 0.057 0.000 2.342 214 I HA 0.321 4.502 4.170 0.017 0.000 0.291 214 I C 0.543 176.509 176.117 -0.252 0.000 1.010 214 I CA -0.097 61.119 61.300 -0.140 0.000 1.308 214 I CB 1.121 39.069 38.000 -0.087 0.000 1.400 214 I HN 0.292 nan 8.210 nan 0.000 0.488 215 K N 5.645 125.850 120.400 -0.325 0.000 2.615 215 K HA 0.484 4.814 4.320 0.017 0.000 0.291 215 K C -2.992 173.464 176.600 -0.240 0.000 1.017 215 K CA -1.326 54.628 56.287 -0.555 0.000 0.882 215 K CB 1.281 33.174 32.500 -1.011 0.000 1.522 215 K HN -0.080 nan 8.250 nan 0.000 0.412 216 P HA -0.233 nan 4.420 nan 0.000 0.215 216 P C 1.095 178.315 177.300 -0.133 0.000 1.157 216 P CA 1.623 64.690 63.100 -0.055 0.000 0.874 216 P CB 0.157 31.867 31.700 0.016 0.000 0.790 217 E N -0.781 119.278 120.200 -0.235 0.000 2.171 217 E HA -0.196 4.164 4.350 0.017 0.000 0.197 217 E C 0.945 177.498 176.600 -0.080 0.000 0.997 217 E CA 0.998 57.194 56.400 -0.339 0.000 0.810 217 E CB -0.297 29.257 29.700 -0.242 0.000 0.738 217 E HN 0.170 nan 8.360 nan 0.000 0.467 218 N N 0.088 118.749 118.700 -0.065 0.000 2.235 218 N HA 0.068 4.819 4.740 0.017 0.000 0.209 218 N C -0.600 174.897 175.510 -0.023 0.000 1.122 218 N CA 0.179 53.223 53.050 -0.009 0.000 0.845 218 N CB 0.764 39.264 38.487 0.020 0.000 1.004 218 N HN 0.109 nan 8.380 nan 0.000 0.499 219 I N 1.815 122.379 120.570 -0.010 0.000 2.354 219 I HA 0.355 4.536 4.170 0.017 0.000 0.292 219 I C 0.051 176.201 176.117 0.054 0.000 0.989 219 I CA -0.525 60.772 61.300 -0.004 0.000 1.188 219 I CB 1.418 39.413 38.000 -0.009 0.000 1.342 219 I HN -0.225 nan 8.210 nan 0.000 0.457 220 L N 6.320 127.562 121.223 0.032 0.000 2.346 220 L HA 0.527 4.877 4.340 0.017 0.000 0.276 220 L C -0.262 176.626 176.870 0.030 0.000 1.006 220 L CA -0.803 54.068 54.840 0.051 0.000 0.817 220 L CB 2.335 44.401 42.059 0.012 0.000 1.272 220 L HN 0.331 nan 8.230 nan 0.000 0.421 221 L N 2.033 123.287 121.223 0.051 0.000 2.349 221 L HA 0.287 4.638 4.340 0.017 0.000 0.275 221 L C 0.543 177.419 176.870 0.011 0.000 1.115 221 L CA -0.125 54.720 54.840 0.009 0.000 0.820 221 L CB 1.584 43.642 42.059 -0.002 0.000 1.135 221 L HN 0.713 nan 8.230 nan 0.000 0.445 222 S N 2.229 117.926 115.700 -0.006 0.000 2.610 222 S HA 0.668 5.149 4.470 0.017 0.000 0.273 222 S C -0.245 174.364 174.600 0.015 0.000 1.274 222 S CA -0.909 57.298 58.200 0.012 0.000 1.023 222 S CB 1.756 64.961 63.200 0.008 0.000 0.962 222 S HN 0.420 nan 8.310 nan 0.000 0.523 223 V N -0.381 119.566 119.914 0.055 0.000 2.994 223 V HA 0.718 4.848 4.120 0.017 0.000 0.318 223 V C -0.376 175.784 176.094 0.109 0.000 1.085 223 V CA -1.367 60.978 62.300 0.076 0.000 0.998 223 V CB 1.002 32.937 31.823 0.187 0.000 1.063 223 V HN 1.032 nan 8.190 nan 0.000 0.447 224 N N 0.008 118.782 118.700 0.124 0.000 2.495 224 N HA 0.302 5.052 4.740 0.017 0.000 0.280 224 N C 0.387 175.994 175.510 0.162 0.000 1.168 224 N CA -0.437 52.682 53.050 0.115 0.000 0.978 224 N CB 0.777 39.312 38.487 0.079 0.000 1.191 224 N HN 0.743 nan 8.380 nan 0.000 0.497 225 E N -0.639 119.634 120.200 0.121 0.000 2.153 225 E HA -0.322 4.038 4.350 0.017 0.000 0.194 225 E C 1.404 178.070 176.600 0.110 0.000 0.988 225 E CA 0.982 57.457 56.400 0.125 0.000 0.811 225 E CB -0.087 29.685 29.700 0.121 0.000 0.746 225 E HN 0.819 nan 8.360 nan 0.000 0.466 226 Q N 0.465 120.323 119.800 0.097 0.000 2.135 226 Q HA -0.255 4.096 4.340 0.017 0.000 0.204 226 Q C 2.030 178.101 176.000 0.119 0.000 0.981 226 Q CA 1.404 57.249 55.803 0.070 0.000 0.856 226 Q CB -0.236 28.507 28.738 0.008 0.000 0.902 226 Q HN 0.372 nan 8.270 nan 0.000 0.425 227 Y N 1.147 121.477 120.300 0.050 0.000 2.133 227 Y HA -0.177 4.383 4.550 0.017 0.000 0.287 227 Y C 1.851 177.761 175.900 0.017 0.000 1.134 227 Y CA 1.653 59.795 58.100 0.070 0.000 1.133 227 Y CB -0.418 38.091 38.460 0.081 0.000 0.987 227 Y HN 0.111 nan 8.280 nan 0.000 0.502 228 I N 0.276 120.744 120.570 -0.170 0.000 2.069 228 I HA -0.406 3.775 4.170 0.017 0.000 0.237 228 I C 2.546 178.427 176.117 -0.392 0.000 1.053 228 I CA 2.023 63.121 61.300 -0.337 0.000 1.311 228 I CB -0.591 37.341 38.000 -0.113 0.000 1.030 228 I HN 0.159 nan 8.210 nan 0.000 0.398 229 R N 0.250 120.652 120.500 -0.163 0.000 2.097 229 R HA -0.163 4.187 4.340 0.017 0.000 0.236 229 R C 2.418 178.659 176.300 -0.099 0.000 1.135 229 R CA 1.229 57.287 56.100 -0.070 0.000 0.934 229 R CB -0.466 29.886 30.300 0.086 0.000 0.846 229 R HN 0.209 nan 8.270 nan 0.000 0.431 230 R N 1.265 121.729 120.500 -0.061 0.000 2.328 230 R HA -0.034 4.317 4.340 0.017 0.000 0.207 230 R C 1.833 178.080 176.300 -0.089 0.000 1.056 230 R CA 0.712 56.800 56.100 -0.020 0.000 1.016 230 R CB -0.286 30.057 30.300 0.072 0.000 0.872 230 R HN 0.346 nan 8.270 nan 0.000 0.471 231 L N -0.743 120.335 121.223 -0.242 0.000 2.121 231 L HA 0.052 4.402 4.340 0.017 0.000 0.200 231 L C 2.087 178.821 176.870 -0.227 0.000 1.077 231 L CA 1.143 55.793 54.840 -0.316 0.000 0.766 231 L CB -0.427 41.269 42.059 -0.606 0.000 0.931 231 L HN 0.112 nan 8.230 nan 0.000 0.452 232 A N 0.028 122.665 122.820 -0.306 0.000 1.933 232 A HA -0.147 4.184 4.320 0.017 0.000 0.218 232 A C 2.298 179.846 177.584 -0.060 0.000 1.175 232 A CA 1.500 53.412 52.037 -0.207 0.000 0.628 232 A CB -0.832 17.931 19.000 -0.395 0.000 0.814 232 A HN 0.557 nan 8.150 nan 0.000 0.444 233 A N -0.279 122.510 122.820 -0.051 0.000 2.186 233 A HA -0.140 4.191 4.320 0.017 0.000 0.219 233 A C 1.796 179.382 177.584 0.003 0.000 1.159 233 A CA 1.508 53.547 52.037 0.004 0.000 0.680 233 A CB -0.397 18.610 19.000 0.012 0.000 0.787 233 A HN 0.687 nan 8.150 nan 0.000 0.467 234 E N -0.571 119.620 120.200 -0.015 0.000 2.276 234 E HA 0.120 4.480 4.350 0.017 0.000 0.193 234 E C 2.279 178.882 176.600 0.005 0.000 0.983 234 E CA 0.484 56.883 56.400 -0.002 0.000 0.861 234 E CB -0.167 29.529 29.700 -0.008 0.000 0.817 234 E HN 0.590 nan 8.360 nan 0.000 0.485 235 A N 2.109 124.930 122.820 0.002 0.000 1.851 235 A HA -0.156 4.175 4.320 0.017 0.000 0.216 235 A C 1.664 179.266 177.584 0.029 0.000 1.195 235 A CA 1.618 53.667 52.037 0.019 0.000 0.622 235 A CB -1.568 17.448 19.000 0.027 0.000 0.831 235 A HN 0.383 nan 8.150 nan 0.000 0.444 236 T N 0.324 114.897 114.554 0.033 0.000 2.437 236 T HA 0.090 4.451 4.350 0.017 0.000 0.212 236 T C 0.145 174.863 174.700 0.030 0.000 1.046 236 T CA 0.823 62.944 62.100 0.035 0.000 1.191 236 T CB -0.955 67.932 68.868 0.031 0.000 1.010 236 T HN 0.727 nan 8.240 nan 0.000 0.462 478 F N 1.327 121.330 119.950 0.088 0.000 2.708 478 F HA 0.392 4.930 4.527 0.017 0.000 0.344 478 F C -0.364 175.443 175.800 0.012 0.000 1.447 478 F CA -0.483 57.556 58.000 0.064 0.000 1.140 478 F CB 0.621 39.686 39.000 0.108 0.000 1.657 478 F HN -0.036 nan 8.300 nan 0.000 0.598 479 L N -0.132 121.164 121.223 0.122 0.000 2.426 479 L HA 0.630 4.980 4.340 0.017 0.000 0.260 479 L C -0.446 176.423 176.870 -0.001 0.000 1.233 479 L CA -1.194 53.645 54.840 -0.001 0.000 1.267 479 L CB 0.478 42.446 42.059 -0.152 0.000 1.814 479 L HN -0.248 nan 8.230 nan 0.000 0.561 480 V N 1.144 121.015 119.914 -0.072 0.000 2.334 480 V HA 0.338 4.468 4.120 0.017 0.000 0.281 480 V C -0.348 175.608 176.094 -0.230 0.000 1.016 480 V CA -0.718 61.513 62.300 -0.115 0.000 0.832 480 V CB 0.815 32.566 31.823 -0.120 0.000 0.999 480 V HN 0.666 nan 8.190 nan 0.000 0.439 481 N N 7.871 126.440 118.700 -0.219 0.000 2.442 481 N HA 0.187 4.938 4.740 0.017 0.000 0.265 481 N C -1.546 173.684 175.510 -0.468 0.000 1.138 481 N CA -1.308 51.512 53.050 -0.384 0.000 0.956 481 N CB 2.234 40.635 38.487 -0.142 0.000 1.067 481 N HN 0.334 nan 8.380 nan 0.000 0.474 482 P HA 0.002 nan 4.420 nan 0.000 0.231 482 P C 1.089 178.186 177.300 -0.338 0.000 1.168 482 P CA 0.573 63.335 63.100 -0.564 0.000 0.779 482 P CB 0.407 31.642 31.700 -0.775 0.000 0.844 483 L N -0.232 120.836 121.223 -0.260 0.000 2.645 483 L HA 0.115 4.465 4.340 0.017 0.000 0.235 483 L C 0.828 177.640 176.870 -0.097 0.000 1.150 483 L CA 0.302 55.086 54.840 -0.094 0.000 0.911 483 L CB -0.580 41.504 42.059 0.040 0.000 1.077 483 L HN -0.013 nan 8.230 nan 0.000 0.438 484 E N 1.165 121.284 120.200 -0.135 0.000 2.145 484 E HA 0.221 4.581 4.350 0.017 0.000 0.262 484 E C -1.844 174.680 176.600 -0.127 0.000 0.883 484 E CA -2.580 53.753 56.400 -0.111 0.000 0.748 484 E CB 1.349 30.990 29.700 -0.097 0.000 1.140 484 E HN -0.206 nan 8.360 nan 0.000 0.417 485 P HA -0.154 nan 4.420 nan 0.000 0.229 485 P C 0.165 177.392 177.300 -0.121 0.000 1.150 485 P CA 0.943 63.965 63.100 -0.130 0.000 0.765 485 P CB 0.373 31.996 31.700 -0.127 0.000 0.783 486 K N -0.662 119.674 120.400 -0.106 0.000 2.356 486 K HA 0.066 4.396 4.320 0.017 0.000 0.195 486 K C 1.294 177.836 176.600 -0.097 0.000 1.037 486 K CA 0.336 56.567 56.287 -0.094 0.000 1.014 486 K CB -0.081 32.374 32.500 -0.075 0.000 0.815 486 K HN 0.044 nan 8.250 nan 0.000 0.507 487 N N 0.875 119.507 118.700 -0.113 0.000 2.412 487 N HA 0.028 4.778 4.740 0.017 0.000 0.184 487 N C 1.239 176.671 175.510 -0.130 0.000 1.101 487 N CA 0.501 53.479 53.050 -0.119 0.000 0.881 487 N CB 0.097 38.497 38.487 -0.144 0.000 0.969 487 N HN 0.105 nan 8.380 nan 0.000 0.459 488 A N 1.077 123.816 122.820 -0.137 0.000 1.915 488 A HA -0.268 4.063 4.320 0.017 0.000 0.220 488 A C 2.112 179.619 177.584 -0.128 0.000 1.198 488 A CA 1.895 53.846 52.037 -0.145 0.000 0.647 488 A CB -0.560 18.347 19.000 -0.154 0.000 0.825 488 A HN 0.240 nan 8.150 nan 0.000 0.456 489 E N -0.555 119.579 120.200 -0.111 0.000 2.358 489 E HA -0.019 4.341 4.350 0.017 0.000 0.195 489 E C 1.899 178.449 176.600 -0.083 0.000 1.010 489 E CA 1.061 57.404 56.400 -0.094 0.000 0.856 489 E CB -0.056 29.594 29.700 -0.083 0.000 0.795 489 E HN 0.693 nan 8.360 nan 0.000 0.504 490 K N -0.532 119.815 120.400 -0.088 0.000 2.044 490 K HA 0.018 4.348 4.320 0.017 0.000 0.204 490 K C 0.160 176.708 176.600 -0.086 0.000 1.045 490 K CA -0.093 56.147 56.287 -0.079 0.000 0.951 490 K CB -0.125 32.327 32.500 -0.080 0.000 0.738 490 K HN 0.015 nan 8.250 nan 0.000 0.443 491 L N 2.367 123.523 121.223 -0.112 0.000 2.714 491 L HA -0.181 4.169 4.340 0.017 0.000 0.301 491 L C -0.313 176.501 176.870 -0.092 0.000 1.248 491 L CA 1.566 56.332 54.840 -0.123 0.000 0.885 491 L CB -0.272 41.697 42.059 -0.150 0.000 1.143 491 L HN 0.110 nan 8.230 nan 0.000 0.500 492 K N 2.341 122.691 120.400 -0.082 0.000 2.553 492 K HA 0.682 5.013 4.320 0.017 0.000 0.250 492 K C -1.257 175.313 176.600 -0.049 0.000 0.953 492 K CA -0.689 55.564 56.287 -0.057 0.000 0.800 492 K CB 2.387 34.862 32.500 -0.042 0.000 1.243 492 K HN 0.384 nan 8.250 nan 0.000 0.435 493 V N -1.022 118.868 119.914 -0.040 0.000 3.126 493 V HA 0.695 4.826 4.120 0.017 0.000 0.314 493 V C -1.035 175.045 176.094 -0.023 0.000 1.138 493 V CA -0.895 61.388 62.300 -0.028 0.000 1.034 493 V CB 2.138 33.945 31.823 -0.027 0.000 1.075 493 V HN 0.678 nan 8.190 nan 0.000 0.442 494 K N 1.372 121.761 120.400 -0.020 0.000 2.477 494 K HA 0.674 5.004 4.320 0.017 0.000 0.255 494 K C -1.366 175.217 176.600 -0.028 0.000 0.952 494 K CA -0.697 55.576 56.287 -0.022 0.000 0.826 494 K CB 2.639 35.126 32.500 -0.022 0.000 1.331 494 K HN 0.726 nan 8.250 nan 0.000 0.437 495 I N 2.434 122.987 120.570 -0.029 0.000 2.371 495 I HA 0.311 4.492 4.170 0.017 0.000 0.290 495 I C 0.096 176.208 176.117 -0.009 0.000 1.028 495 I CA -0.097 61.175 61.300 -0.047 0.000 1.345 495 I CB 1.232 39.196 38.000 -0.059 0.000 1.407 495 I HN 0.643 nan 8.210 nan 0.000 0.501 496 A N 3.946 126.765 122.820 -0.001 0.000 2.389 496 A HA 0.633 4.963 4.320 0.017 0.000 0.293 496 A C -0.570 177.062 177.584 0.080 0.000 1.186 496 A CA -0.525 51.502 52.037 -0.016 0.000 0.828 496 A CB 0.713 19.664 19.000 -0.081 0.000 1.369 496 A HN 0.733 nan 8.150 nan 0.000 0.446 497 D N -1.440 118.938 120.400 -0.036 0.000 3.133 497 D HA -0.104 4.547 4.640 0.017 0.000 0.239 497 D C -0.403 175.828 176.300 -0.115 0.000 1.136 497 D CA 0.586 54.559 54.000 -0.045 0.000 0.898 497 D CB -1.081 39.717 40.800 -0.003 0.000 0.959 497 D HN 0.307 nan 8.370 nan 0.000 0.415 498 L N 0.223 121.350 121.223 -0.160 0.000 2.737 498 L HA 0.335 4.685 4.340 0.017 0.000 0.236 498 L C 2.289 178.988 176.870 -0.285 0.000 1.219 498 L CA 0.583 55.239 54.840 -0.306 0.000 1.021 498 L CB 0.161 42.110 42.059 -0.184 0.000 1.291 498 L HN 0.452 nan 8.230 nan 0.000 0.470 499 G N 0.260 108.918 108.800 -0.237 0.000 2.418 499 G HA2 -0.282 3.689 3.960 0.017 0.000 0.217 499 G HA3 -0.282 3.689 3.960 0.017 0.000 0.217 499 G C 1.331 176.057 174.900 -0.289 0.000 1.158 499 G CA 0.684 45.645 45.100 -0.231 0.000 0.771 499 G HN 0.485 nan 8.290 nan 0.000 0.545 500 N N 0.395 118.921 118.700 -0.290 0.000 2.280 500 N HA 0.409 5.159 4.740 0.017 0.000 0.192 500 N C 0.885 176.223 175.510 -0.287 0.000 1.109 500 N CA 0.277 53.167 53.050 -0.266 0.000 0.855 500 N CB 0.481 38.855 38.487 -0.188 0.000 0.974 500 N HN 0.409 nan 8.380 nan 0.000 0.482 501 A N 0.421 123.018 122.820 -0.372 0.000 2.429 501 A HA 0.458 4.788 4.320 0.017 0.000 0.242 501 A C 0.720 178.153 177.584 -0.252 0.000 1.088 501 A CA -0.255 51.585 52.037 -0.328 0.000 0.784 501 A CB -0.075 18.692 19.000 -0.389 0.000 1.038 501 A HN 0.487 nan 8.150 nan 0.000 0.501 502 C N -2.519 116.692 119.300 -0.149 0.000 3.292 502 C HA 0.894 5.364 4.460 0.017 0.000 0.369 502 C C -1.341 173.543 174.990 -0.177 0.000 1.664 502 C CA -1.391 57.653 59.018 0.043 0.000 1.204 502 C CB -0.226 27.774 27.740 0.434 0.000 1.978 502 C HN 0.893 nan 8.230 nan 0.000 0.435 503 W N 0.195 121.655 121.300 0.266 0.000 2.509 503 W HA 0.615 5.284 4.660 0.016 0.000 0.351 503 W C 1.090 177.720 176.519 0.185 0.000 1.107 503 W CA -0.623 56.833 57.345 0.186 0.000 1.264 503 W CB 0.618 30.169 29.460 0.151 0.000 1.312 503 W HN 0.595 nan 8.180 nan 0.000 0.608 504 V N 0.929 121.079 119.914 0.393 0.000 2.295 504 V HA -0.316 3.814 4.120 0.017 0.000 0.246 504 V C 1.666 177.869 176.094 0.182 0.000 1.049 504 V CA 1.919 64.370 62.300 0.252 0.000 1.024 504 V CB -0.979 30.964 31.823 0.201 0.000 0.648 504 V HN 0.648 nan 8.190 nan 0.000 0.447 505 H N -0.595 118.566 119.070 0.152 0.000 2.547 505 H HA 0.204 4.770 4.556 0.017 0.000 0.272 505 H C 1.029 176.365 175.328 0.013 0.000 0.989 505 H CA 0.664 56.734 56.048 0.038 0.000 1.214 505 H CB 0.127 29.891 29.762 0.003 0.000 1.389 505 H HN 0.319 nan 8.280 nan 0.000 0.577 506 K N 0.765 121.307 120.400 0.237 0.000 2.668 506 K HA 0.163 4.493 4.320 0.017 0.000 0.246 506 K C -1.106 175.641 176.600 0.246 0.000 0.976 506 K CA -0.637 55.726 56.287 0.127 0.000 0.902 506 K CB 0.655 33.164 32.500 0.016 0.000 1.172 506 K HN 0.089 nan 8.250 nan 0.000 0.452 507 H N 1.835 120.875 119.070 -0.051 0.000 2.309 507 H HA 0.289 4.855 4.556 0.017 0.000 0.341 507 H C 0.216 175.473 175.328 -0.118 0.000 1.677 507 H CA -0.221 55.841 56.048 0.023 0.000 1.440 507 H CB 0.408 30.172 29.762 0.003 0.000 1.693 507 H HN 0.585 nan 8.280 nan 0.000 0.608 508 F N -2.363 117.741 119.950 0.256 0.000 2.835 508 F HA 0.170 4.707 4.527 0.017 0.000 0.341 508 F C 0.600 176.489 175.800 0.150 0.000 0.940 508 F CA 0.594 58.696 58.000 0.170 0.000 1.125 508 F CB 1.056 40.125 39.000 0.115 0.000 0.974 508 F HN 0.504 nan 8.300 nan 0.000 0.601 509 T N -0.713 114.050 114.554 0.348 0.000 2.733 509 T HA 0.224 4.584 4.350 0.017 0.000 0.312 509 T C -0.767 174.113 174.700 0.300 0.000 1.590 509 T CA -0.316 61.937 62.100 0.255 0.000 1.005 509 T CB 1.301 70.278 68.868 0.182 0.000 1.528 509 T HN 0.302 nan 8.240 nan 0.000 0.496 510 E N 0.705 121.058 120.200 0.254 0.000 2.538 510 E HA 0.242 4.603 4.350 0.017 0.000 0.207 510 E C -0.478 176.218 176.600 0.161 0.000 1.002 510 E CA -0.344 56.245 56.400 0.316 0.000 0.952 510 E CB 0.347 30.233 29.700 0.309 0.000 1.031 510 E HN 0.366 nan 8.360 nan 0.000 0.476 511 D N 2.315 122.767 120.400 0.088 0.000 2.505 511 D HA 0.228 4.879 4.640 0.017 0.000 0.242 511 D C -0.110 176.168 176.300 -0.036 0.000 1.136 511 D CA -0.553 53.461 54.000 0.022 0.000 0.954 511 D CB 0.094 40.909 40.800 0.026 0.000 1.002 511 D HN 0.425 nan 8.370 nan 0.000 0.512 512 I N -1.958 118.542 120.570 -0.117 0.000 3.264 512 I HA 0.600 4.780 4.170 0.017 0.000 0.309 512 I C -0.784 175.255 176.117 -0.130 0.000 1.099 512 I CA -1.017 60.181 61.300 -0.171 0.000 0.989 512 I CB 1.271 39.048 38.000 -0.372 0.000 1.250 512 I HN 0.131 nan 8.210 nan 0.000 0.478 513 Q N 0.701 120.445 119.800 -0.093 0.000 3.213 513 Q HA -0.099 4.252 4.340 0.017 0.000 0.028 513 Q C -0.869 175.157 176.000 0.044 0.000 1.698 513 Q CA 0.551 56.350 55.803 -0.005 0.000 0.249 513 Q CB -0.599 28.139 28.738 -0.001 0.000 0.584 513 Q HN 0.873 nan 8.270 nan 0.000 0.322 514 T N 1.965 116.583 114.554 0.107 0.000 2.930 514 T HA 0.084 4.444 4.350 0.017 0.000 0.306 514 T C 1.219 176.028 174.700 0.182 0.000 1.045 514 T CA 0.027 62.212 62.100 0.141 0.000 1.134 514 T CB 1.042 70.013 68.868 0.172 0.000 0.961 514 T HN 0.596 nan 8.240 nan 0.000 0.545 515 R N 2.873 123.396 120.500 0.039 0.000 2.273 515 R HA -0.284 4.066 4.340 0.017 0.000 0.229 515 R C 2.074 178.275 176.300 -0.164 0.000 1.104 515 R CA 2.285 58.323 56.100 -0.104 0.000 0.870 515 R CB -1.093 29.080 30.300 -0.212 0.000 0.894 515 R HN 0.647 nan 8.270 nan 0.000 0.421 516 Q N -1.265 118.353 119.800 -0.303 0.000 2.389 516 Q HA -0.165 4.186 4.340 0.017 0.000 0.213 516 Q C 1.327 177.107 176.000 -0.367 0.000 0.989 516 Q CA 2.004 57.508 55.803 -0.500 0.000 0.891 516 Q CB -0.211 27.973 28.738 -0.923 0.000 0.923 516 Q HN 0.692 nan 8.270 nan 0.000 0.455 517 Y N -1.404 118.993 120.300 0.162 0.000 2.507 517 Y HA 0.277 4.837 4.550 0.017 0.000 0.254 517 Y C 0.410 176.483 175.900 0.288 0.000 1.171 517 Y CA -0.711 57.553 58.100 0.274 0.000 1.238 517 Y CB 0.349 38.921 38.460 0.187 0.000 1.148 517 Y HN -0.148 nan 8.280 nan 0.000 0.525 518 R N 2.216 122.892 120.500 0.293 0.000 2.442 518 R HA 0.188 4.538 4.340 0.017 0.000 0.291 518 R C 0.460 176.675 176.300 -0.142 0.000 1.069 518 R CA 0.064 56.230 56.100 0.110 0.000 1.022 518 R CB 0.499 30.849 30.300 0.083 0.000 0.976 518 R HN 0.270 nan 8.270 nan 0.000 0.443 519 S N 3.535 118.943 115.700 -0.486 0.000 2.632 519 S HA 0.050 4.531 4.470 0.017 0.000 0.267 519 S C 1.002 174.982 174.600 -1.033 0.000 1.276 519 S CA -0.899 56.500 58.200 -1.335 0.000 0.998 519 S CB 1.167 63.878 63.200 -0.814 0.000 0.953 519 S HN 0.648 nan 8.310 nan 0.000 0.547 520 L N 1.310 121.732 121.223 -1.336 0.000 2.093 520 L HA -0.034 4.317 4.340 0.017 0.000 0.208 520 L C 2.705 179.342 176.870 -0.389 0.000 1.085 520 L CA 2.119 56.505 54.840 -0.756 0.000 0.755 520 L CB -1.337 40.330 42.059 -0.653 0.000 0.904 520 L HN 0.965 nan 8.230 nan 0.000 0.435 521 E N -0.853 119.154 120.200 -0.322 0.000 2.153 521 E HA -0.177 4.184 4.350 0.017 0.000 0.194 521 E C 1.967 178.535 176.600 -0.052 0.000 0.988 521 E CA 1.812 58.141 56.400 -0.118 0.000 0.811 521 E CB -0.947 28.724 29.700 -0.047 0.000 0.746 521 E HN 0.395 nan 8.360 nan 0.000 0.466 522 V N 1.704 121.548 119.914 -0.117 0.000 2.453 522 V HA -0.179 3.951 4.120 0.017 0.000 0.247 522 V C 2.641 178.727 176.094 -0.014 0.000 1.048 522 V CA 1.083 63.356 62.300 -0.044 0.000 1.049 522 V CB -0.476 31.264 31.823 -0.139 0.000 0.672 522 V HN 0.179 nan 8.190 nan 0.000 0.457 523 L N 0.242 121.392 121.223 -0.121 0.000 1.970 523 L HA -0.200 4.151 4.340 0.017 0.000 0.212 523 L C 2.294 179.201 176.870 0.062 0.000 1.071 523 L CA 2.371 57.145 54.840 -0.110 0.000 0.751 523 L CB -0.551 41.329 42.059 -0.297 0.000 0.889 523 L HN 0.416 nan 8.230 nan 0.000 0.432 524 I N -2.924 117.705 120.570 0.099 0.000 3.578 524 I HA 0.278 4.459 4.170 0.017 0.000 0.295 524 I C 1.007 177.303 176.117 0.300 0.000 1.280 524 I CA 0.405 61.882 61.300 0.294 0.000 1.347 524 I CB -0.555 37.589 38.000 0.240 0.000 1.051 524 I HN 0.287 nan 8.210 nan 0.000 0.460 525 G N 2.930 111.870 108.800 0.234 0.000 2.422 525 G HA2 -0.250 3.720 3.960 0.017 0.000 0.290 525 G HA3 -0.250 3.720 3.960 0.017 0.000 0.290 525 G C 0.427 175.334 174.900 0.011 0.000 1.059 525 G CA 0.456 45.641 45.100 0.141 0.000 1.242 525 G HN 0.754 nan 8.290 nan 0.000 0.520 526 S N 0.026 115.749 115.700 0.038 0.000 2.574 526 S HA 0.594 5.074 4.470 0.017 0.000 0.242 526 S C 1.338 175.947 174.600 0.014 0.000 0.982 526 S CA 0.581 58.786 58.200 0.008 0.000 0.977 526 S CB 0.594 63.802 63.200 0.013 0.000 0.814 526 S HN 2.506 nan 8.310 nan 0.000 0.464 527 G N 1.177 110.008 108.800 0.052 0.000 2.728 527 G HA2 -0.013 3.958 3.960 0.017 0.000 0.686 527 G HA3 -0.013 3.958 3.960 0.017 0.000 0.686 527 G C -0.790 174.188 174.900 0.129 0.000 1.337 527 G CA -0.356 44.775 45.100 0.052 0.000 0.861 527 G HN 1.267 nan 8.290 nan 0.000 0.597 528 Y N -0.219 120.141 120.300 0.100 0.000 2.634 528 Y HA 0.878 5.438 4.550 0.017 0.000 0.340 528 Y C 0.012 175.970 175.900 0.097 0.000 1.058 528 Y CA -0.783 57.354 58.100 0.062 0.000 1.081 528 Y CB 1.537 40.004 38.460 0.012 0.000 1.295 528 Y HN 0.999 nan 8.280 nan 0.000 0.487 529 N N -1.563 117.264 118.700 0.212 0.000 3.449 529 N HA 0.113 4.864 4.740 0.017 0.000 0.312 529 N C 0.493 176.053 175.510 0.083 0.000 1.582 529 N CA -0.160 52.950 53.050 0.101 0.000 0.850 529 N CB 1.553 40.049 38.487 0.015 0.000 1.822 529 N HN 0.922 nan 8.380 nan 0.000 0.577 530 T N -1.917 112.591 114.554 -0.075 0.000 2.751 530 T HA -0.078 4.282 4.350 0.017 0.000 0.268 530 T C -1.327 173.344 174.700 -0.049 0.000 1.045 530 T CA 1.372 63.276 62.100 -0.326 0.000 1.142 530 T CB -1.412 67.030 68.868 -0.710 0.000 0.851 530 T HN 0.333 nan 8.240 nan 0.000 0.474 531 P HA 0.125 nan 4.420 nan 0.000 0.222 531 P C 1.748 179.162 177.300 0.190 0.000 1.147 531 P CA 1.230 64.416 63.100 0.143 0.000 0.790 531 P CB -0.421 31.349 31.700 0.115 0.000 0.780 532 A N -0.021 122.895 122.820 0.160 0.000 1.978 532 A HA -0.235 4.096 4.320 0.017 0.000 0.220 532 A C 1.991 179.703 177.584 0.213 0.000 1.170 532 A CA 1.975 54.102 52.037 0.151 0.000 0.636 532 A CB -1.246 17.804 19.000 0.083 0.000 0.810 532 A HN 0.105 nan 8.150 nan 0.000 0.448 533 D N 0.046 120.588 120.400 0.236 0.000 2.117 533 D HA -0.104 4.547 4.640 0.017 0.000 0.198 533 D C 1.955 178.405 176.300 0.250 0.000 0.982 533 D CA 0.958 55.118 54.000 0.266 0.000 0.828 533 D CB -0.238 40.791 40.800 0.381 0.000 0.967 533 D HN 0.358 nan 8.370 nan 0.000 0.464 534 I N 0.615 121.341 120.570 0.260 0.000 2.163 534 I HA -0.238 3.943 4.170 0.017 0.000 0.243 534 I C 2.442 178.661 176.117 0.171 0.000 1.085 534 I CA 0.802 62.207 61.300 0.176 0.000 1.347 534 I CB -1.210 36.882 38.000 0.152 0.000 1.044 534 I HN 0.277 nan 8.210 nan 0.000 0.408 535 W N 2.445 123.783 121.300 0.063 0.000 2.338 535 W HA -0.213 4.457 4.660 0.017 0.000 0.304 535 W C 2.540 179.121 176.519 0.105 0.000 1.212 535 W CA 1.917 59.296 57.345 0.057 0.000 1.264 535 W CB -0.407 29.081 29.460 0.048 0.000 1.142 535 W HN 0.120 nan 8.180 nan 0.000 0.512 536 S N 0.432 116.401 115.700 0.448 0.000 2.345 536 S HA -0.186 4.294 4.470 0.017 0.000 0.220 536 S C 1.716 176.482 174.600 0.277 0.000 1.031 536 S CA 2.288 60.737 58.200 0.415 0.000 0.996 536 S CB -0.984 62.416 63.200 0.333 0.000 0.882 536 S HN 0.226 nan 8.310 nan 0.000 0.445 537 T N 2.573 117.233 114.554 0.177 0.000 2.737 537 T HA -0.129 4.232 4.350 0.017 0.000 0.269 537 T C 2.060 176.823 174.700 0.105 0.000 1.040 537 T CA 1.320 63.498 62.100 0.129 0.000 1.142 537 T CB -0.518 68.407 68.868 0.095 0.000 0.861 537 T HN 0.480 nan 8.240 nan 0.000 0.456 538 A N 0.591 123.410 122.820 -0.002 0.000 1.898 538 A HA -0.089 4.241 4.320 0.017 0.000 0.216 538 A C 2.692 180.231 177.584 -0.074 0.000 1.181 538 A CA 1.395 53.358 52.037 -0.122 0.000 0.620 538 A CB -1.209 17.588 19.000 -0.338 0.000 0.819 538 A HN 0.648 nan 8.150 nan 0.000 0.442 539 C N -0.945 118.320 119.300 -0.057 0.000 2.422 539 C HA -0.092 4.378 4.460 0.017 0.000 0.279 539 C C 2.754 177.857 174.990 0.188 0.000 1.305 539 C CA 1.367 60.376 59.018 -0.016 0.000 1.757 539 C CB -1.292 26.472 27.740 0.040 0.000 1.962 539 C HN 0.760 nan 8.230 nan 0.000 0.499 540 M N 1.515 121.300 119.600 0.309 0.000 2.123 540 M HA -0.034 4.456 4.480 0.017 0.000 0.263 540 M C 2.410 178.872 176.300 0.270 0.000 1.069 540 M CA 1.958 57.476 55.300 0.362 0.000 1.133 540 M CB -0.383 32.390 32.600 0.289 0.000 1.356 540 M HN 0.280 nan 8.290 nan 0.000 0.415 541 A N 0.501 123.475 122.820 0.258 0.000 1.892 541 A HA -0.257 4.074 4.320 0.017 0.000 0.218 541 A C 2.002 179.825 177.584 0.399 0.000 1.188 541 A CA 2.084 54.320 52.037 0.332 0.000 0.631 541 A CB -1.480 17.754 19.000 0.389 0.000 0.822 541 A HN 0.735 nan 8.150 nan 0.000 0.447 542 F N 0.597 120.647 119.950 0.168 0.000 2.095 542 F HA -0.181 4.356 4.527 0.017 0.000 0.298 542 F C 2.249 178.082 175.800 0.055 0.000 1.104 542 F CA 2.291 60.338 58.000 0.079 0.000 1.232 542 F CB -0.249 38.594 39.000 -0.261 0.000 0.987 542 F HN 0.438 nan 8.300 nan 0.000 0.475 543 E N 0.289 120.587 120.200 0.162 0.000 2.110 543 E HA -0.197 4.164 4.350 0.017 0.000 0.193 543 E C 2.268 178.885 176.600 0.029 0.000 0.988 543 E CA 1.281 57.727 56.400 0.076 0.000 0.804 543 E CB -0.238 29.580 29.700 0.197 0.000 0.745 543 E HN 0.541 nan 8.360 nan 0.000 0.458 544 L N 0.095 121.369 121.223 0.085 0.000 2.093 544 L HA -0.103 4.248 4.340 0.017 0.000 0.208 544 L C 2.568 179.450 176.870 0.021 0.000 1.085 544 L CA 0.972 55.853 54.840 0.068 0.000 0.755 544 L CB -0.319 41.795 42.059 0.093 0.000 0.904 544 L HN 0.193 nan 8.230 nan 0.000 0.435 545 A N -0.315 122.511 122.820 0.011 0.000 1.970 545 A HA -0.124 4.207 4.320 0.017 0.000 0.216 545 A C 2.289 179.882 177.584 0.016 0.000 1.170 545 A CA 1.828 53.877 52.037 0.020 0.000 0.645 545 A CB -0.494 18.555 19.000 0.082 0.000 0.816 545 A HN 0.483 nan 8.150 nan 0.000 0.447 546 T N -5.905 108.520 114.554 -0.214 0.000 2.990 546 T HA 0.425 4.786 4.350 0.017 0.000 0.249 546 T C 1.494 176.151 174.700 -0.072 0.000 1.039 546 T CA 1.133 63.068 62.100 -0.276 0.000 1.036 546 T CB 0.385 68.608 68.868 -1.075 0.000 0.994 546 T HN 1.614 nan 8.240 nan 0.000 0.489 547 G N 1.133 109.901 108.800 -0.053 0.000 2.176 547 G HA2 -0.174 3.796 3.960 0.017 0.000 0.253 547 G HA3 -0.174 3.796 3.960 0.017 0.000 0.253 547 G C -0.414 174.512 174.900 0.043 0.000 0.979 547 G CA 0.155 45.291 45.100 0.060 0.000 0.641 547 G HN 0.627 nan 8.290 nan 0.000 0.530 548 D N -0.931 119.468 120.400 -0.001 0.000 2.299 548 D HA 0.606 5.257 4.640 0.017 0.000 0.243 548 D C 0.148 176.506 176.300 0.098 0.000 0.982 548 D CA -0.492 53.534 54.000 0.043 0.000 0.924 548 D CB 0.595 41.562 40.800 0.278 0.000 1.238 548 D HN 0.201 nan 8.370 nan 0.000 0.484 549 Y N 0.833 121.215 120.300 0.136 0.000 2.411 549 Y HA 0.041 4.602 4.550 0.017 0.000 0.333 549 Y C 1.304 177.200 175.900 -0.008 0.000 1.186 549 Y CA -0.637 57.489 58.100 0.043 0.000 1.381 549 Y CB 0.865 39.304 38.460 -0.034 0.000 1.273 549 Y HN 0.295 nan 8.280 nan 0.000 0.546 550 L N 2.676 123.864 121.223 -0.059 0.000 2.072 550 L HA 0.056 4.406 4.340 0.017 0.000 0.205 550 L C -0.410 175.939 176.870 -0.868 0.000 1.079 550 L CA 1.641 55.978 54.840 -0.837 0.000 0.752 550 L CB -0.130 41.233 42.059 -1.160 0.000 0.906 550 L HN 0.445 nan 8.230 nan 0.000 0.436 551 F N -0.067 119.840 119.950 -0.071 0.000 2.553 551 F HA 0.371 4.908 4.527 0.017 0.000 0.335 551 F C 0.065 175.783 175.800 -0.137 0.000 1.148 551 F CA -0.613 57.371 58.000 -0.027 0.000 0.963 551 F CB 1.210 40.289 39.000 0.132 0.000 1.217 551 F HN -0.100 nan 8.300 nan 0.000 0.441 552 E N 6.340 126.595 120.200 0.091 0.000 3.037 552 E HA 0.285 4.646 4.350 0.017 0.000 0.220 552 E C -2.690 173.892 176.600 -0.030 0.000 1.142 552 E CA -2.043 54.310 56.400 -0.079 0.000 0.888 552 E CB 1.080 30.847 29.700 0.112 0.000 1.329 552 E HN 0.244 nan 8.360 nan 0.000 0.409 553 P HA 0.235 nan 4.420 nan 0.000 0.274 553 P C -0.980 176.188 177.300 -0.221 0.000 1.246 553 P CA -0.198 62.868 63.100 -0.056 0.000 0.795 553 P CB 1.124 32.758 31.700 -0.111 0.000 1.006 554 H N -1.881 117.216 119.070 0.046 0.000 2.974 554 H HA 0.293 4.859 4.556 0.018 0.000 0.366 554 H C 0.167 175.536 175.328 0.069 0.000 1.155 554 H CA -0.427 55.643 56.048 0.036 0.000 1.186 554 H CB 1.503 31.297 29.762 0.052 0.000 1.799 554 H HN 0.372 nan 8.280 nan 0.000 0.541 555 S N 1.426 117.154 115.700 0.048 0.000 2.641 555 S HA 0.795 5.276 4.470 0.017 0.000 0.261 555 S C 0.627 174.980 174.600 -0.411 0.000 1.257 555 S CA 0.029 58.140 58.200 -0.149 0.000 0.983 555 S CB 1.292 64.408 63.200 -0.141 0.000 0.990 555 S HN 0.886 nan 8.310 nan 0.000 0.572 556 G N -1.280 107.027 108.800 -0.822 0.000 2.645 556 G HA2 0.433 4.404 3.960 0.017 0.000 0.292 556 G HA3 0.433 4.404 3.960 0.017 0.000 0.292 556 G C -0.111 174.485 174.900 -0.506 0.000 1.415 556 G CA -0.692 43.922 45.100 -0.809 0.000 0.785 556 G HN 0.603 nan 8.290 nan 0.000 0.483 557 E N -0.250 119.793 120.200 -0.262 0.000 2.068 557 E HA -0.209 4.152 4.350 0.017 0.000 0.207 557 E C 1.931 178.480 176.600 -0.085 0.000 1.032 557 E CA 1.822 58.151 56.400 -0.118 0.000 0.839 557 E CB 0.116 29.796 29.700 -0.033 0.000 0.758 557 E HN 0.512 nan 8.360 nan 0.000 0.457 558 E N 0.007 120.201 120.200 -0.010 0.000 2.102 558 E HA -0.040 4.320 4.350 0.017 0.000 0.190 558 E C 0.888 177.568 176.600 0.133 0.000 0.971 558 E CA 0.549 57.041 56.400 0.155 0.000 0.821 558 E CB -0.170 29.712 29.700 0.302 0.000 0.777 558 E HN 0.379 nan 8.360 nan 0.000 0.460 559 Y N 0.757 121.076 120.300 0.032 0.000 2.403 559 Y HA 0.500 5.060 4.550 0.017 0.000 0.323 559 Y C 0.808 176.669 175.900 -0.065 0.000 1.226 559 Y CA -1.220 56.843 58.100 -0.061 0.000 1.235 559 Y CB 0.373 38.847 38.460 0.024 0.000 1.248 559 Y HN -0.229 nan 8.280 nan 0.000 0.489 560 T N -1.087 113.482 114.554 0.024 0.000 2.770 560 T HA 0.224 4.585 4.350 0.017 0.000 0.281 560 T C 0.957 175.687 174.700 0.049 0.000 0.981 560 T CA -0.503 61.586 62.100 -0.017 0.000 0.955 560 T CB 1.315 70.203 68.868 0.032 0.000 1.060 560 T HN 0.942 nan 8.240 nan 0.000 0.531 561 R N -0.316 120.179 120.500 -0.009 0.000 2.153 561 R HA -0.049 4.301 4.340 0.017 0.000 0.218 561 R C 1.363 177.650 176.300 -0.021 0.000 1.072 561 R CA 0.997 57.097 56.100 -0.001 0.000 0.990 561 R CB -0.325 29.934 30.300 -0.069 0.000 0.889 561 R HN 0.682 nan 8.270 nan 0.000 0.452 562 D N 0.605 120.966 120.400 -0.065 0.000 2.178 562 D HA -0.168 4.482 4.640 0.017 0.000 0.202 562 D C 1.516 177.584 176.300 -0.387 0.000 0.974 562 D CA 1.065 54.947 54.000 -0.196 0.000 0.841 562 D CB 0.100 40.771 40.800 -0.216 0.000 0.953 562 D HN 0.415 nan 8.370 nan 0.000 0.478 563 E N 0.483 120.524 120.200 -0.266 0.000 2.028 563 E HA -0.180 4.180 4.350 0.017 0.000 0.191 563 E C 1.594 178.108 176.600 -0.144 0.000 0.988 563 E CA 1.008 57.246 56.400 -0.271 0.000 0.799 563 E CB 0.114 29.826 29.700 0.021 0.000 0.755 563 E HN -0.033 nan 8.360 nan 0.000 0.447 564 D N -0.480 119.935 120.400 0.025 0.000 2.221 564 D HA -0.214 4.437 4.640 0.017 0.000 0.204 564 D C 1.792 178.111 176.300 0.031 0.000 0.982 564 D CA 1.007 55.020 54.000 0.022 0.000 0.857 564 D CB -0.140 40.783 40.800 0.205 0.000 0.934 564 D HN 0.238 nan 8.370 nan 0.000 0.475 565 H N 0.092 119.077 119.070 -0.142 0.000 2.389 565 H HA 0.055 4.621 4.556 0.017 0.000 0.299 565 H C 2.104 177.276 175.328 -0.259 0.000 1.081 565 H CA 1.207 57.139 56.048 -0.193 0.000 1.345 565 H CB -0.274 29.349 29.762 -0.232 0.000 1.393 565 H HN 0.213 nan 8.280 nan 0.000 0.520 566 I N -0.293 120.101 120.570 -0.294 0.000 2.286 566 I HA -0.140 4.040 4.170 0.017 0.000 0.245 566 I C 2.685 178.712 176.117 -0.149 0.000 1.104 566 I CA 0.876 61.989 61.300 -0.312 0.000 1.397 566 I CB -0.560 37.233 38.000 -0.344 0.000 1.072 566 I HN 0.264 nan 8.210 nan 0.000 0.417 567 A N 1.255 124.016 122.820 -0.099 0.000 1.978 567 A HA -0.167 4.164 4.320 0.017 0.000 0.220 567 A C 2.303 179.886 177.584 -0.002 0.000 1.170 567 A CA 1.551 53.565 52.037 -0.039 0.000 0.636 567 A CB -0.765 18.192 19.000 -0.071 0.000 0.810 567 A HN 0.414 nan 8.150 nan 0.000 0.448 568 L N -0.896 120.334 121.223 0.012 0.000 2.179 568 L HA -0.026 4.325 4.340 0.017 0.000 0.208 568 L C 2.317 179.254 176.870 0.111 0.000 1.096 568 L CA 0.613 55.524 54.840 0.118 0.000 0.779 568 L CB -0.345 41.856 42.059 0.238 0.000 0.922 568 L HN 0.352 nan 8.230 nan 0.000 0.443 569 I N -0.073 120.418 120.570 -0.132 0.000 2.361 569 I HA -0.292 3.888 4.170 0.017 0.000 0.251 569 I C 2.272 178.396 176.117 0.012 0.000 1.133 569 I CA 1.509 62.685 61.300 -0.205 0.000 1.413 569 I CB -0.078 37.706 38.000 -0.360 0.000 1.073 569 I HN 0.218 nan 8.210 nan 0.000 0.424 570 I N 0.332 120.908 120.570 0.010 0.000 2.339 570 I HA -0.182 3.998 4.170 0.017 0.000 0.245 570 I C 2.279 178.432 176.117 0.060 0.000 1.096 570 I CA 1.004 62.326 61.300 0.036 0.000 1.408 570 I CB -0.387 37.633 38.000 0.032 0.000 1.092 570 I HN 0.134 nan 8.210 nan 0.000 0.423 571 E N 0.661 120.906 120.200 0.074 0.000 2.219 571 E HA -0.265 4.095 4.350 0.017 0.000 0.198 571 E C 1.947 178.623 176.600 0.126 0.000 0.998 571 E CA 1.231 57.690 56.400 0.097 0.000 0.818 571 E CB -0.041 29.724 29.700 0.109 0.000 0.741 571 E HN 0.350 nan 8.360 nan 0.000 0.477 572 L N -0.578 120.723 121.223 0.129 0.000 2.286 572 L HA 0.070 4.421 4.340 0.017 0.000 0.203 572 L C 1.471 178.369 176.870 0.046 0.000 1.068 572 L CA 1.126 56.022 54.840 0.094 0.000 0.811 572 L CB 0.448 42.589 42.059 0.136 0.000 0.989 572 L HN -0.005 nan 8.230 nan 0.000 0.467 573 L N -0.284 120.976 121.223 0.062 0.000 2.959 573 L HA 0.520 4.870 4.340 0.017 0.000 0.259 573 L C 0.598 177.486 176.870 0.031 0.000 1.185 573 L CA -0.078 54.781 54.840 0.031 0.000 0.998 573 L CB -0.294 41.791 42.059 0.042 0.000 1.337 573 L HN 0.278 nan 8.230 nan 0.000 0.555 574 G N 1.678 110.500 108.800 0.036 0.000 2.785 574 G HA2 -0.270 3.700 3.960 0.017 0.000 0.685 574 G HA3 -0.270 3.700 3.960 0.017 0.000 0.685 574 G C -0.134 174.770 174.900 0.007 0.000 1.480 574 G CA -0.387 44.727 45.100 0.022 0.000 0.915 574 G HN 0.330 nan 8.290 nan 0.000 0.576 575 K N -0.663 119.732 120.400 -0.008 0.000 2.616 575 K HA 0.076 4.406 4.320 0.017 0.000 0.276 575 K C 0.758 177.321 176.600 -0.061 0.000 0.979 575 K CA 0.620 56.883 56.287 -0.040 0.000 1.055 575 K CB 0.034 32.504 32.500 -0.051 0.000 0.826 575 K HN 0.738 nan 8.250 nan 0.000 0.490 576 V N 5.994 125.836 119.914 -0.120 0.000 2.546 576 V HA 0.186 4.317 4.120 0.017 0.000 0.284 576 V C -1.999 174.005 176.094 -0.150 0.000 1.050 576 V CA -1.816 60.405 62.300 -0.132 0.000 0.981 576 V CB 0.952 32.665 31.823 -0.184 0.000 0.990 576 V HN 0.842 nan 8.190 nan 0.000 0.474 577 P HA 0.069 nan 4.420 nan 0.000 0.264 577 P C 0.707 177.945 177.300 -0.104 0.000 1.183 577 P CA 0.157 63.210 63.100 -0.078 0.000 0.763 577 P CB 0.510 32.183 31.700 -0.044 0.000 0.807 578 R N 4.338 124.781 120.500 -0.096 0.000 2.115 578 R HA -0.171 4.179 4.340 0.017 0.000 0.230 578 R C 1.923 178.186 176.300 -0.061 0.000 1.111 578 R CA 1.749 57.792 56.100 -0.096 0.000 0.976 578 R CB -0.110 30.145 30.300 -0.075 0.000 0.870 578 R HN 0.444 nan 8.270 nan 0.000 0.445 579 K N -0.161 120.212 120.400 -0.045 0.000 2.147 579 K HA -0.154 4.177 4.320 0.017 0.000 0.205 579 K C 1.854 178.440 176.600 -0.024 0.000 1.049 579 K CA 1.297 57.566 56.287 -0.029 0.000 0.936 579 K CB -0.229 32.257 32.500 -0.023 0.000 0.722 579 K HN 0.153 nan 8.250 nan 0.000 0.446 580 L N 1.662 122.868 121.223 -0.028 0.000 2.049 580 L HA 0.061 4.411 4.340 0.017 0.000 0.203 580 L C 2.172 179.044 176.870 0.004 0.000 1.074 580 L CA 1.228 56.060 54.840 -0.014 0.000 0.749 580 L CB -0.237 41.811 42.059 -0.018 0.000 0.907 580 L HN 0.228 nan 8.230 nan 0.000 0.439 581 I N -0.390 120.169 120.570 -0.018 0.000 2.113 581 I HA -0.339 3.841 4.170 0.017 0.000 0.242 581 I C 2.509 178.665 176.117 0.066 0.000 1.064 581 I CA 1.947 63.266 61.300 0.031 0.000 1.320 581 I CB -0.837 37.089 38.000 -0.124 0.000 1.028 581 I HN 0.342 nan 8.210 nan 0.000 0.406 582 V N -0.178 119.747 119.914 0.018 0.000 2.469 582 V HA -0.239 3.892 4.120 0.017 0.000 0.251 582 V C 2.522 178.623 176.094 0.012 0.000 1.064 582 V CA 1.807 64.117 62.300 0.017 0.000 1.066 582 V CB -1.362 30.459 31.823 -0.003 0.000 0.667 582 V HN 0.383 nan 8.190 nan 0.000 0.461 583 A N 1.199 124.024 122.820 0.008 0.000 1.968 583 A HA 0.311 4.642 4.320 0.017 0.000 0.217 583 A C 1.729 179.311 177.584 -0.004 0.000 1.169 583 A CA 0.882 52.916 52.037 -0.005 0.000 0.638 583 A CB -1.263 17.732 19.000 -0.008 0.000 0.812 583 A HN 0.922 nan 8.150 nan 0.000 0.446 584 G N 0.261 109.082 108.800 0.036 0.000 2.334 584 G HA2 0.308 4.279 3.960 0.017 0.000 0.261 584 G HA3 0.308 4.279 3.960 0.017 0.000 0.261 584 G C 0.669 175.560 174.900 -0.014 0.000 1.257 584 G CA 0.247 45.374 45.100 0.044 0.000 0.935 584 G HN 0.635 nan 8.290 nan 0.000 0.480 585 K N 1.476 121.787 120.400 -0.148 0.000 2.439 585 K HA 0.018 4.349 4.320 0.017 0.000 0.197 585 K C 0.606 177.037 176.600 -0.280 0.000 1.041 585 K CA 1.123 57.247 56.287 -0.271 0.000 0.970 585 K CB 0.035 32.267 32.500 -0.447 0.000 0.773 585 K HN 0.510 nan 8.250 nan 0.000 0.479 586 Y N 0.675 120.981 120.300 0.009 0.000 2.445 586 Y HA 0.299 4.859 4.550 0.017 0.000 0.247 586 Y C 1.846 177.650 175.900 -0.160 0.000 1.129 586 Y CA -0.614 57.443 58.100 -0.071 0.000 1.251 586 Y CB 0.380 38.841 38.460 0.003 0.000 1.176 586 Y HN 0.016 nan 8.280 nan 0.000 0.522 587 S N 0.562 116.346 115.700 0.139 0.000 2.393 587 S HA -0.327 4.153 4.470 0.017 0.000 0.234 587 S C 1.991 176.593 174.600 0.003 0.000 1.064 587 S CA 1.988 60.300 58.200 0.187 0.000 1.088 587 S CB -0.262 63.126 63.200 0.314 0.000 0.939 587 S HN 0.228 nan 8.310 nan 0.000 0.448 588 K N 1.401 121.790 120.400 -0.017 0.000 2.366 588 K HA -0.117 4.213 4.320 0.017 0.000 0.202 588 K C 1.629 178.132 176.600 -0.163 0.000 1.045 588 K CA 1.186 57.446 56.287 -0.044 0.000 0.934 588 K CB -0.237 32.246 32.500 -0.030 0.000 0.746 588 K HN 0.573 nan 8.250 nan 0.000 0.470 589 E N -1.954 117.985 120.200 -0.435 0.000 2.400 589 E HA -0.003 4.357 4.350 0.017 0.000 0.195 589 E C 0.759 176.965 176.600 -0.658 0.000 1.012 589 E CA 0.497 56.520 56.400 -0.629 0.000 0.875 589 E CB 0.136 29.273 29.700 -0.939 0.000 0.859 589 E HN 0.289 nan 8.360 nan 0.000 0.498 590 F N -0.756 119.085 119.950 -0.182 0.000 2.577 590 F HA 0.237 4.774 4.527 0.017 0.000 0.276 590 F C 0.600 176.282 175.800 -0.197 0.000 1.032 590 F CA -0.492 57.327 58.000 -0.302 0.000 1.297 590 F CB -0.024 38.569 39.000 -0.678 0.000 1.061 590 F HN -0.197 nan 8.300 nan 0.000 0.680 591 F N 2.016 122.091 119.950 0.209 0.000 2.394 591 F HA 0.458 4.995 4.527 0.017 0.000 0.340 591 F C 1.043 176.884 175.800 0.069 0.000 1.105 591 F CA -1.842 56.232 58.000 0.125 0.000 1.124 591 F CB 0.368 39.432 39.000 0.106 0.000 1.145 591 F HN -0.107 nan 8.300 nan 0.000 0.505 592 T N -0.219 114.496 114.554 0.268 0.000 2.771 592 T HA 0.200 4.561 4.350 0.017 0.000 0.290 592 T C 1.367 176.130 174.700 0.104 0.000 1.005 592 T CA -0.680 61.504 62.100 0.140 0.000 0.944 592 T CB 0.714 69.641 68.868 0.098 0.000 1.147 592 T HN 0.571 nan 8.240 nan 0.000 0.534 593 K N 0.960 121.396 120.400 0.060 0.000 2.026 593 K HA -0.138 4.193 4.320 0.017 0.000 0.208 593 K C 1.861 178.474 176.600 0.021 0.000 1.048 593 K CA 1.525 57.833 56.287 0.036 0.000 0.929 593 K CB -0.751 31.762 32.500 0.022 0.000 0.713 593 K HN 0.683 nan 8.250 nan 0.000 0.439 594 K N 0.080 120.491 120.400 0.018 0.000 2.063 594 K HA -0.100 4.231 4.320 0.017 0.000 0.208 594 K C 1.025 177.611 176.600 -0.023 0.000 1.048 594 K CA 1.551 57.838 56.287 -0.000 0.000 0.928 594 K CB -0.237 32.265 32.500 0.004 0.000 0.713 594 K HN 0.626 nan 8.250 nan 0.000 0.442 595 G N 1.413 110.202 108.800 -0.017 0.000 2.148 595 G HA2 -0.105 3.866 3.960 0.017 0.000 0.120 595 G HA3 -0.105 3.866 3.960 0.017 0.000 0.120 595 G C -0.994 173.824 174.900 -0.136 0.000 1.034 595 G CA -0.409 44.623 45.100 -0.113 0.000 0.710 595 G HN 0.156 nan 8.290 nan 0.000 0.495 596 D N -0.082 120.339 120.400 0.035 0.000 2.350 596 D HA 0.599 5.250 4.640 0.017 0.000 0.238 596 D C 0.746 177.228 176.300 0.304 0.000 0.989 596 D CA -0.521 53.546 54.000 0.112 0.000 0.921 596 D CB 1.447 42.285 40.800 0.064 0.000 1.297 596 D HN 0.149 nan 8.370 nan 0.000 0.490 597 L N 1.843 123.258 121.223 0.319 0.000 2.410 597 L HA 0.130 4.480 4.340 0.017 0.000 0.273 597 L C 1.931 178.912 176.870 0.185 0.000 1.152 597 L CA -0.081 54.938 54.840 0.298 0.000 0.855 597 L CB 0.613 42.792 42.059 0.200 0.000 1.129 597 L HN 0.425 nan 8.230 nan 0.000 0.463 598 K N 1.509 122.029 120.400 0.200 0.000 2.005 598 K HA -0.103 4.227 4.320 0.017 0.000 0.206 598 K C 1.563 178.179 176.600 0.027 0.000 1.044 598 K CA 0.963 57.310 56.287 0.100 0.000 0.942 598 K CB -0.204 32.344 32.500 0.080 0.000 0.727 598 K HN 0.520 nan 8.250 nan 0.000 0.439 599 H N 0.859 119.976 119.070 0.077 0.000 2.428 599 H HA 0.202 4.769 4.556 0.017 0.000 0.296 599 H C 0.380 175.727 175.328 0.032 0.000 1.062 599 H CA 0.655 56.755 56.048 0.087 0.000 1.350 599 H CB -0.042 29.816 29.762 0.160 0.000 1.403 599 H HN 0.092 nan 8.280 nan 0.000 0.533 600 I N 2.005 122.627 120.570 0.087 0.000 2.306 600 I HA 0.073 4.253 4.170 0.017 0.000 0.288 600 I C 0.850 176.960 176.117 -0.012 0.000 1.036 600 I CA -0.210 61.053 61.300 -0.062 0.000 1.221 600 I CB 1.534 39.420 38.000 -0.189 0.000 1.385 600 I HN 0.291 nan 8.210 nan 0.000 0.472 601 T N 1.704 116.249 114.554 -0.014 0.000 2.988 601 T HA 0.097 4.458 4.350 0.017 0.000 0.240 601 T C 0.946 175.640 174.700 -0.010 0.000 1.014 601 T CA 0.107 62.206 62.100 -0.002 0.000 1.155 601 T CB -0.098 68.769 68.868 -0.002 0.000 0.872 601 T HN 0.284 nan 8.240 nan 0.000 0.440 602 K N 2.377 122.764 120.400 -0.021 0.000 2.110 602 K HA 0.365 4.695 4.320 0.017 0.000 0.260 602 K C -0.692 175.891 176.600 -0.029 0.000 1.126 602 K CA -0.122 56.151 56.287 -0.023 0.000 1.005 602 K CB -0.230 32.256 32.500 -0.023 0.000 1.336 602 K HN 0.397 nan 8.250 nan 0.000 0.369 603 L N 3.464 124.675 121.223 -0.019 0.000 2.305 603 L HA 0.227 4.578 4.340 0.017 0.000 0.281 603 L C 0.287 177.149 176.870 -0.013 0.000 1.085 603 L CA -0.631 54.201 54.840 -0.014 0.000 0.813 603 L CB 0.716 42.776 42.059 0.002 0.000 1.157 603 L HN 0.294 nan 8.230 nan 0.000 0.436 604 K N 4.405 124.796 120.400 -0.015 0.000 2.356 604 K HA 0.357 4.688 4.320 0.017 0.000 0.243 604 K C -2.331 174.271 176.600 0.003 0.000 1.072 604 K CA -1.882 54.387 56.287 -0.031 0.000 1.014 604 K CB 0.545 33.003 32.500 -0.070 0.000 1.523 604 K HN 0.310 nan 8.250 nan 0.000 0.455 605 P HA 0.111 nan 4.420 nan 0.000 0.269 605 P C -0.567 176.836 177.300 0.171 0.000 1.215 605 P CA -0.188 62.967 63.100 0.092 0.000 0.780 605 P CB 0.702 32.444 31.700 0.070 0.000 0.898 606 W N 0.869 122.168 121.300 -0.001 0.000 3.372 606 W HA 0.495 5.166 4.660 0.019 0.000 0.315 606 W C -0.857 175.654 176.519 -0.013 0.000 1.223 606 W CA -0.531 56.809 57.345 -0.009 0.000 1.202 606 W CB 2.196 31.647 29.460 -0.016 0.000 1.367 606 W HN 0.552 nan 8.180 nan 0.000 0.531 607 G N 3.726 112.608 108.800 0.137 0.000 2.389 607 G HA2 0.387 4.357 3.960 0.017 0.000 0.317 607 G HA3 0.387 4.357 3.960 0.017 0.000 0.317 607 G C 0.240 175.009 174.900 -0.220 0.000 1.137 607 G CA -0.478 44.611 45.100 -0.017 0.000 0.870 607 G HN 0.629 nan 8.290 nan 0.000 0.496 608 L N 2.956 124.057 121.223 -0.203 0.000 1.997 608 L HA -0.157 4.193 4.340 0.017 0.000 0.216 608 L C 2.289 178.999 176.870 -0.268 0.000 1.074 608 L CA 2.222 56.877 54.840 -0.308 0.000 0.763 608 L CB -1.099 40.777 42.059 -0.305 0.000 0.890 608 L HN 0.605 nan 8.230 nan 0.000 0.434 609 F N 0.902 120.703 119.950 -0.249 0.000 2.065 609 F HA -0.239 4.299 4.527 0.018 0.000 0.298 609 F C 2.413 178.105 175.800 -0.180 0.000 1.112 609 F CA 2.318 60.212 58.000 -0.177 0.000 1.212 609 F CB -0.578 38.368 39.000 -0.091 0.000 0.975 609 F HN 0.327 nan 8.300 nan 0.000 0.476 610 E N -0.119 119.832 120.200 -0.415 0.000 2.110 610 E HA -0.174 4.186 4.350 0.017 0.000 0.193 610 E C 2.355 178.580 176.600 -0.625 0.000 0.988 610 E CA 1.591 57.709 56.400 -0.470 0.000 0.804 610 E CB -0.417 29.245 29.700 -0.064 0.000 0.745 610 E HN 0.363 nan 8.360 nan 0.000 0.458 611 V N 1.833 121.165 119.914 -0.970 0.000 2.287 611 V HA -0.284 3.846 4.120 0.017 0.000 0.248 611 V C 2.441 178.247 176.094 -0.480 0.000 1.053 611 V CA 1.574 63.172 62.300 -1.171 0.000 1.027 611 V CB -0.640 30.594 31.823 -0.981 0.000 0.646 611 V HN 0.236 nan 8.190 nan 0.000 0.447 612 L N -0.210 120.757 121.223 -0.426 0.000 1.990 612 L HA -0.203 4.148 4.340 0.017 0.000 0.213 612 L C 2.468 179.205 176.870 -0.222 0.000 1.072 612 L CA 1.599 56.163 54.840 -0.460 0.000 0.755 612 L CB -0.823 40.850 42.059 -0.643 0.000 0.889 612 L HN 0.220 nan 8.230 nan 0.000 0.432 613 V N -0.547 119.205 119.914 -0.271 0.000 2.283 613 V HA -0.219 3.911 4.120 0.017 0.000 0.243 613 V C 2.300 178.371 176.094 -0.038 0.000 1.039 613 V CA 1.808 64.029 62.300 -0.131 0.000 1.016 613 V CB -0.555 31.078 31.823 -0.318 0.000 0.650 613 V HN 0.423 nan 8.190 nan 0.000 0.449 614 E N -0.023 120.143 120.200 -0.057 0.000 2.072 614 E HA -0.191 4.170 4.350 0.017 0.000 0.190 614 E C 2.227 178.898 176.600 0.117 0.000 0.982 614 E CA 1.191 57.650 56.400 0.099 0.000 0.803 614 E CB -0.020 29.871 29.700 0.317 0.000 0.755 614 E HN 0.516 nan 8.360 nan 0.000 0.453 615 K N -0.046 120.368 120.400 0.023 0.000 2.141 615 K HA -0.004 4.326 4.320 0.017 0.000 0.202 615 K C 0.866 177.309 176.600 -0.261 0.000 1.045 615 K CA 0.492 56.716 56.287 -0.104 0.000 0.971 615 K CB 0.251 32.608 32.500 -0.240 0.000 0.795 615 K HN 0.068 nan 8.250 nan 0.000 0.459 616 Y N 2.009 122.315 120.300 0.011 0.000 2.532 616 Y HA 0.214 4.775 4.550 0.018 0.000 0.283 616 Y C -0.480 175.601 175.900 0.302 0.000 1.181 616 Y CA -0.083 58.095 58.100 0.129 0.000 1.256 616 Y CB 0.191 38.681 38.460 0.050 0.000 1.112 616 Y HN 0.152 nan 8.280 nan 0.000 0.521 617 E N -1.427 118.931 120.200 0.262 0.000 2.294 617 E HA -0.272 4.089 4.350 0.017 0.000 0.228 617 E C -1.074 175.725 176.600 0.332 0.000 1.253 617 E CA 0.150 56.687 56.400 0.228 0.000 0.716 617 E CB -1.153 28.636 29.700 0.148 0.000 1.184 617 E HN 0.423 nan 8.360 nan 0.000 0.374 618 W N 1.402 122.728 121.300 0.044 0.000 2.261 618 W HA 0.199 4.868 4.660 0.016 0.000 0.323 618 W C 1.065 177.604 176.519 0.033 0.000 1.243 618 W CA -0.406 56.964 57.345 0.042 0.000 1.210 618 W CB 0.656 30.149 29.460 0.056 0.000 1.149 618 W HN 0.024 nan 8.180 nan 0.000 0.562 619 S N 2.212 118.053 115.700 0.234 0.000 2.560 619 S HA -0.039 4.441 4.470 0.017 0.000 0.284 619 S C 0.967 175.711 174.600 0.240 0.000 1.327 619 S CA -0.259 58.044 58.200 0.171 0.000 1.055 619 S CB 0.917 64.181 63.200 0.107 0.000 0.868 619 S HN 0.639 nan 8.310 nan 0.000 0.506 620 Q N 1.311 121.242 119.800 0.218 0.000 2.152 620 Q HA -0.224 4.127 4.340 0.017 0.000 0.206 620 Q C 1.734 177.951 176.000 0.362 0.000 0.985 620 Q CA 2.093 58.094 55.803 0.329 0.000 0.863 620 Q CB -0.279 28.642 28.738 0.305 0.000 0.904 620 Q HN 0.828 nan 8.270 nan 0.000 0.422 621 E N 0.611 120.958 120.200 0.244 0.000 2.031 621 E HA -0.170 4.190 4.350 0.017 0.000 0.193 621 E C 1.959 178.718 176.600 0.266 0.000 0.994 621 E CA 1.057 57.582 56.400 0.208 0.000 0.800 621 E CB -0.013 29.769 29.700 0.138 0.000 0.752 621 E HN 0.279 nan 8.360 nan 0.000 0.447 622 E N 0.188 120.561 120.200 0.289 0.000 2.047 622 E HA -0.126 4.235 4.350 0.017 0.000 0.191 622 E C 2.135 179.097 176.600 0.603 0.000 0.987 622 E CA 1.093 57.721 56.400 0.380 0.000 0.799 622 E CB -0.386 29.463 29.700 0.248 0.000 0.752 622 E HN 0.255 nan 8.360 nan 0.000 0.449 623 A N 1.751 124.945 122.820 0.623 0.000 1.940 623 A HA -0.152 4.179 4.320 0.017 0.000 0.219 623 A C 2.437 180.331 177.584 0.517 0.000 1.176 623 A CA 2.200 54.550 52.037 0.522 0.000 0.631 623 A CB -0.591 18.578 19.000 0.281 0.000 0.814 623 A HN 0.275 nan 8.150 nan 0.000 0.446 624 A N -0.611 122.508 122.820 0.499 0.000 1.902 624 A HA 0.138 4.468 4.320 0.017 0.000 0.217 624 A C 2.417 180.126 177.584 0.208 0.000 1.181 624 A CA 1.931 54.104 52.037 0.227 0.000 0.623 624 A CB -1.341 17.724 19.000 0.108 0.000 0.818 624 A HN 0.723 nan 8.150 nan 0.000 0.443 625 G N -1.689 107.295 108.800 0.306 0.000 2.402 625 G HA2 -0.181 3.790 3.960 0.017 0.000 0.216 625 G HA3 -0.181 3.790 3.960 0.017 0.000 0.216 625 G C 1.563 176.596 174.900 0.221 0.000 1.162 625 G CA 0.907 46.223 45.100 0.361 0.000 0.777 625 G HN 0.503 nan 8.290 nan 0.000 0.539 626 F N 1.437 121.368 119.950 -0.032 0.000 2.084 626 F HA -0.124 4.412 4.527 0.016 0.000 0.296 626 F C 3.001 178.631 175.800 -0.283 0.000 1.111 626 F CA 1.470 59.220 58.000 -0.417 0.000 1.224 626 F CB 0.071 39.014 39.000 -0.095 0.000 0.991 626 F HN 0.122 nan 8.300 nan 0.000 0.471 627 T N -0.573 113.941 114.554 -0.067 0.000 2.720 627 T HA -0.284 4.077 4.350 0.017 0.000 0.268 627 T C 1.246 175.871 174.700 -0.124 0.000 1.037 627 T CA 1.864 63.862 62.100 -0.170 0.000 1.144 627 T CB -0.537 68.329 68.868 -0.004 0.000 0.864 627 T HN 0.320 nan 8.240 nan 0.000 0.444 628 D N -0.160 120.242 120.400 0.003 0.000 2.310 628 D HA -0.056 4.594 4.640 0.017 0.000 0.212 628 D C 1.488 177.884 176.300 0.161 0.000 0.965 628 D CA 0.443 54.501 54.000 0.096 0.000 0.879 628 D CB -0.154 40.763 40.800 0.194 0.000 0.921 628 D HN 0.377 nan 8.370 nan 0.000 0.510 629 F N -0.034 119.765 119.950 -0.252 0.000 2.317 629 F HA 0.208 4.743 4.527 0.014 0.000 0.290 629 F C 1.634 177.178 175.800 -0.426 0.000 1.075 629 F CA 0.569 58.218 58.000 -0.586 0.000 1.380 629 F CB -0.163 38.305 39.000 -0.886 0.000 1.093 629 F HN -0.083 nan 8.300 nan 0.000 0.524 630 L N -0.026 120.833 121.223 -0.607 0.000 2.007 630 L HA -0.191 4.160 4.340 0.017 0.000 0.205 630 L C 2.474 179.038 176.870 -0.508 0.000 1.073 630 L CA 1.232 55.660 54.840 -0.686 0.000 0.744 630 L CB -0.975 40.636 42.059 -0.748 0.000 0.898 630 L HN 0.144 nan 8.230 nan 0.000 0.435 631 L N -0.223 120.775 121.223 -0.374 0.000 2.064 631 L HA -0.234 4.116 4.340 0.017 0.000 0.216 631 L C -0.221 176.523 176.870 -0.209 0.000 1.077 631 L CA 1.663 56.345 54.840 -0.264 0.000 0.766 631 L CB -2.184 39.768 42.059 -0.178 0.000 0.890 631 L HN 0.250 nan 8.230 nan 0.000 0.435 632 P HA -0.166 nan 4.420 nan 0.000 0.219 632 P C 1.642 178.861 177.300 -0.135 0.000 1.146 632 P CA 1.521 64.549 63.100 -0.120 0.000 0.808 632 P CB 0.001 31.650 31.700 -0.085 0.000 0.779 633 M N -2.225 117.229 119.600 -0.243 0.000 2.541 633 M HA 0.057 4.548 4.480 0.017 0.000 0.252 633 M C 0.895 177.070 176.300 -0.208 0.000 1.125 633 M CA 0.945 56.115 55.300 -0.217 0.000 1.091 633 M CB -0.113 32.279 32.600 -0.346 0.000 1.420 633 M HN -0.122 nan 8.290 nan 0.000 0.486 634 L N -0.189 120.870 121.223 -0.274 0.000 2.928 634 L HA 0.207 4.557 4.340 0.017 0.000 0.246 634 L C 0.244 177.095 176.870 -0.031 0.000 1.239 634 L CA -0.318 54.299 54.840 -0.372 0.000 1.035 634 L CB 0.000 41.736 42.059 -0.540 0.000 1.360 634 L HN -0.008 nan 8.230 nan 0.000 0.529 635 E N 1.191 121.421 120.200 0.050 0.000 2.351 635 E HA 0.029 4.389 4.350 0.017 0.000 0.266 635 E C 1.127 177.845 176.600 0.197 0.000 1.031 635 E CA 0.173 56.627 56.400 0.091 0.000 0.911 635 E CB 1.203 30.939 29.700 0.061 0.000 0.986 635 E HN 0.338 nan 8.360 nan 0.000 0.446 636 L N 3.463 124.785 121.223 0.165 0.000 2.187 636 L HA -0.094 4.257 4.340 0.017 0.000 0.213 636 L C 1.048 177.959 176.870 0.069 0.000 1.100 636 L CA 0.926 55.851 54.840 0.141 0.000 0.765 636 L CB -0.149 41.956 42.059 0.076 0.000 0.904 636 L HN 0.426 nan 8.230 nan 0.000 0.437 637 I N 1.122 121.728 120.570 0.060 0.000 2.287 637 I HA 0.107 4.288 4.170 0.017 0.000 0.290 637 I C -1.122 175.026 176.117 0.051 0.000 1.069 637 I CA -1.719 59.603 61.300 0.037 0.000 1.237 637 I CB 0.954 38.967 38.000 0.023 0.000 1.418 637 I HN -0.164 nan 8.210 nan 0.000 0.481 638 P HA -0.265 nan 4.420 nan 0.000 0.222 638 P C 0.968 178.303 177.300 0.057 0.000 1.155 638 P CA 1.667 64.805 63.100 0.064 0.000 0.890 638 P CB 0.323 32.053 31.700 0.049 0.000 0.790 639 E N -0.543 119.681 120.200 0.039 0.000 2.152 639 E HA -0.085 4.275 4.350 0.017 0.000 0.192 639 E C 2.127 178.749 176.600 0.038 0.000 0.983 639 E CA 0.937 57.357 56.400 0.034 0.000 0.818 639 E CB -0.488 29.224 29.700 0.021 0.000 0.758 639 E HN 0.308 nan 8.360 nan 0.000 0.467 640 K N 0.457 120.879 120.400 0.037 0.000 2.116 640 K HA 0.025 4.355 4.320 0.017 0.000 0.203 640 K C 0.914 177.539 176.600 0.041 0.000 1.052 640 K CA -0.025 56.282 56.287 0.034 0.000 0.952 640 K CB 0.130 32.647 32.500 0.028 0.000 0.729 640 K HN -0.048 nan 8.250 nan 0.000 0.446 641 R N 1.030 121.564 120.500 0.056 0.000 2.678 641 R HA -0.059 4.292 4.340 0.017 0.000 0.264 641 R C -0.669 175.662 176.300 0.053 0.000 0.995 641 R CA 0.159 56.296 56.100 0.061 0.000 1.098 641 R CB 0.349 30.712 30.300 0.105 0.000 0.949 641 R HN 0.117 nan 8.270 nan 0.000 0.422 642 A N 2.933 125.771 122.820 0.030 0.000 2.445 642 A HA 0.154 4.485 4.320 0.017 0.000 0.242 642 A C 0.423 178.047 177.584 0.066 0.000 1.075 642 A CA 0.277 52.335 52.037 0.035 0.000 0.777 642 A CB 0.284 19.281 19.000 -0.004 0.000 1.013 642 A HN 0.858 nan 8.150 nan 0.000 0.493 643 T N -1.233 113.373 114.554 0.086 0.000 2.847 643 T HA 0.537 4.897 4.350 0.017 0.000 0.279 643 T C 1.262 176.031 174.700 0.114 0.000 0.984 643 T CA 0.026 62.198 62.100 0.121 0.000 0.988 643 T CB 1.159 70.099 68.868 0.120 0.000 1.040 643 T HN 1.240 nan 8.240 nan 0.000 0.528 644 A N 0.907 123.804 122.820 0.129 0.000 1.898 644 A HA 0.254 4.585 4.320 0.017 0.000 0.216 644 A C 2.647 180.289 177.584 0.096 0.000 1.181 644 A CA 1.733 53.815 52.037 0.076 0.000 0.620 644 A CB -1.550 17.433 19.000 -0.029 0.000 0.819 644 A HN 1.244 nan 8.150 nan 0.000 0.442 645 A N 0.121 123.002 122.820 0.102 0.000 1.877 645 A HA -0.180 4.151 4.320 0.017 0.000 0.216 645 A C 1.900 179.552 177.584 0.115 0.000 1.186 645 A CA 1.612 53.711 52.037 0.103 0.000 0.620 645 A CB -0.609 18.449 19.000 0.097 0.000 0.822 645 A HN 0.634 nan 8.150 nan 0.000 0.443 646 E N -0.706 119.562 120.200 0.113 0.000 2.118 646 E HA -0.208 4.153 4.350 0.017 0.000 0.195 646 E C 2.024 178.726 176.600 0.170 0.000 0.992 646 E CA 1.333 57.806 56.400 0.122 0.000 0.804 646 E CB -0.450 29.311 29.700 0.102 0.000 0.741 646 E HN 0.679 nan 8.360 nan 0.000 0.458 647 C N 0.716 120.121 119.300 0.174 0.000 2.432 647 C HA -0.047 4.424 4.460 0.017 0.000 0.280 647 C C 2.503 177.707 174.990 0.358 0.000 1.353 647 C CA 0.291 59.470 59.018 0.268 0.000 1.766 647 C CB -0.853 27.000 27.740 0.188 0.000 1.924 647 C HN 0.376 nan 8.230 nan 0.000 0.509 648 L N 0.156 121.521 121.223 0.237 0.000 2.291 648 L HA -0.055 4.295 4.340 0.017 0.000 0.214 648 L C 2.606 179.586 176.870 0.183 0.000 1.120 648 L CA 1.171 56.129 54.840 0.196 0.000 0.799 648 L CB -0.449 41.690 42.059 0.133 0.000 0.925 648 L HN 0.336 nan 8.230 nan 0.000 0.446 649 R N -1.825 118.789 120.500 0.190 0.000 2.297 649 R HA 0.027 4.378 4.340 0.017 0.000 0.197 649 R C 0.656 177.072 176.300 0.193 0.000 0.943 649 R CA -0.147 56.045 56.100 0.153 0.000 1.038 649 R CB -0.111 30.258 30.300 0.114 0.000 0.957 649 R HN 0.254 nan 8.270 nan 0.000 0.484 650 H N 3.086 122.271 119.070 0.192 0.000 2.815 650 H HA 0.030 4.598 4.556 0.018 0.000 0.350 650 H C -1.492 173.941 175.328 0.176 0.000 1.080 650 H CA -1.457 54.732 56.048 0.235 0.000 1.433 650 H CB 1.511 31.534 29.762 0.434 0.000 1.432 650 H HN -0.080 nan 8.280 nan 0.000 0.592 651 P HA -0.132 nan 4.420 nan 0.000 0.223 651 P C 1.619 179.089 177.300 0.284 0.000 1.151 651 P CA 0.632 63.840 63.100 0.179 0.000 0.787 651 P CB -0.090 31.639 31.700 0.048 0.000 0.788 652 W N 1.682 123.216 121.300 0.390 0.000 2.325 652 W HA -0.163 4.505 4.660 0.014 0.000 0.299 652 W C 2.011 178.426 176.519 -0.172 0.000 1.215 652 W CA 1.386 58.750 57.345 0.030 0.000 1.244 652 W CB -1.000 28.313 29.460 -0.246 0.000 1.140 652 W HN -0.221 nan 8.180 nan 0.000 0.523 653 L N 0.856 121.981 121.223 -0.163 0.000 2.353 653 L HA -0.160 4.190 4.340 0.017 0.000 0.220 653 L C 0.566 177.266 176.870 -0.284 0.000 1.133 653 L CA 1.497 56.136 54.840 -0.335 0.000 0.798 653 L CB -1.062 40.927 42.059 -0.117 0.000 0.922 653 L HN 0.194 nan 8.230 nan 0.000 0.445 654 N N -1.971 116.623 118.700 -0.177 0.000 2.598 654 N HA 0.197 4.948 4.740 0.017 0.000 0.309 654 N C -0.125 175.297 175.510 -0.147 0.000 1.645 654 N CA -0.310 52.654 53.050 -0.144 0.000 0.936 654 N CB 0.631 39.078 38.487 -0.066 0.000 1.323 654 N HN -0.092 nan 8.380 nan 0.000 0.497 655 S N 0.000 115.561 115.700 -0.232 0.000 2.498 655 S HA 0.000 4.480 4.470 0.017 0.000 0.327 655 S CA 0.000 58.086 58.200 -0.190 0.000 1.107 655 S CB 0.000 63.096 63.200 -0.173 0.000 0.593 655 S HN 0.000 nan 8.310 nan 0.000 0.517