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 1qy9_1_A DATA FIRST_RESID 3 DATA SEQUENCE PQVYHVDAFT SQPFRGNSAG VVFPADNLSE AQXQLIAREL GHSETAFLLH DATA SEQUENCE SDDSDVRIRY FTPTVEVPIC GHATVAAHYV RAKVLGLGNC TIWQTSLAGK DATA SEQUENCE HRVTIEKHND DYRISLEQGT PGFEPPLEGE TRAAIINALH LTEDDILPGL DATA SEQUENCE PIQVATTGHS KVXIPLKPEV DIDALSPDLN ALTAISKKIG CNGFFPFQIR DATA SEQUENCE PGKNETDGRX FSPAIGIVED PVTGNANGPX GAWLVHHNVL PHDGNVLRVK DATA SEQUENCE GHQGRALGRD GXIEVTVTIR DNQPEKVTIS GTAVILFHAE WAIEL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.374 177.300 0.124 0.000 1.155 3 P CA 0.000 63.136 63.100 0.060 0.000 0.800 3 P CB 0.000 31.753 31.700 0.087 0.000 0.726 4 Q N 0.177 119.892 119.800 -0.142 0.000 2.416 4 Q HA 0.793 5.132 4.340 -0.001 0.000 0.279 4 Q C -1.288 174.647 176.000 -0.107 0.000 1.101 4 Q CA -1.315 54.367 55.803 -0.203 0.000 0.830 4 Q CB 3.606 32.109 28.738 -0.391 0.000 1.402 4 Q HN 0.357 nan 8.270 nan 0.000 0.445 5 V N 1.447 121.237 119.914 -0.206 0.000 2.588 5 V HA 0.529 4.648 4.120 -0.001 0.000 0.304 5 V C -2.000 174.039 176.094 -0.092 0.000 1.042 5 V CA -0.334 61.901 62.300 -0.108 0.000 0.877 5 V CB 1.267 32.868 31.823 -0.370 0.000 0.996 5 V HN 0.654 nan 8.190 nan 0.000 0.425 6 Y N 4.535 124.783 120.300 -0.087 0.000 2.429 6 Y HA 0.539 5.088 4.550 -0.001 0.000 0.342 6 Y C -0.035 175.748 175.900 -0.194 0.000 1.004 6 Y CA -0.429 57.624 58.100 -0.078 0.000 1.075 6 Y CB 1.821 40.269 38.460 -0.019 0.000 1.214 6 Y HN 0.823 nan 8.280 nan 0.000 0.455 7 H N 2.400 121.233 119.070 -0.395 0.000 2.541 7 H HA 0.710 5.266 4.556 -0.001 0.000 0.316 7 H C -1.603 173.517 175.328 -0.346 0.000 1.043 7 H CA -0.605 55.147 56.048 -0.493 0.000 1.232 7 H CB 0.622 29.726 29.762 -1.097 0.000 1.406 7 H HN 0.446 nan 8.280 nan 0.000 0.469 8 V N 5.083 124.919 119.914 -0.131 0.000 2.540 8 V HA 0.166 4.285 4.120 -0.001 0.000 0.302 8 V C -0.536 175.513 176.094 -0.075 0.000 1.035 8 V CA -1.012 61.235 62.300 -0.088 0.000 0.873 8 V CB 1.850 33.592 31.823 -0.134 0.000 0.992 8 V HN 0.835 nan 8.190 nan 0.000 0.428 9 D N 3.647 124.011 120.400 -0.060 0.000 2.317 9 D HA 0.600 5.240 4.640 -0.001 0.000 0.234 9 D C 0.132 176.358 176.300 -0.123 0.000 1.112 9 D CA 0.146 54.119 54.000 -0.045 0.000 0.840 9 D CB 2.051 42.838 40.800 -0.021 0.000 1.078 9 D HN 0.738 nan 8.370 nan 0.000 0.486 10 A N 1.734 124.497 122.820 -0.095 0.000 2.293 10 A HA 0.569 4.889 4.320 -0.001 0.000 0.302 10 A C -0.096 177.441 177.584 -0.078 0.000 1.119 10 A CA -0.441 51.463 52.037 -0.222 0.000 0.823 10 A CB 0.250 19.084 19.000 -0.276 0.000 1.097 10 A HN 0.516 nan 8.150 nan 0.000 0.491 11 F N -0.966 118.950 119.950 -0.056 0.000 3.074 11 F HA -0.141 4.386 4.527 -0.001 0.000 0.289 11 F C 0.611 176.385 175.800 -0.043 0.000 0.863 11 F CA 1.635 59.609 58.000 -0.044 0.000 1.121 11 F CB -1.827 37.155 39.000 -0.030 0.000 1.169 11 F HN 0.938 nan 8.300 nan 0.000 0.570 12 T N -2.304 112.280 114.554 0.050 0.000 2.830 12 T HA 0.542 4.892 4.350 -0.001 0.000 0.322 12 T C 0.428 175.107 174.700 -0.036 0.000 1.501 12 T CA 0.242 62.359 62.100 0.028 0.000 1.036 12 T CB 1.564 70.456 68.868 0.041 0.000 1.379 12 T HN -0.128 nan 8.240 nan 0.000 0.493 13 S N 0.991 116.685 115.700 -0.009 0.000 2.523 13 S HA 0.192 4.661 4.470 -0.001 0.000 0.217 13 S C 0.151 174.745 174.600 -0.011 0.000 0.996 13 S CA -0.144 58.046 58.200 -0.016 0.000 0.921 13 S CB 0.184 63.394 63.200 0.015 0.000 0.829 13 S HN 0.626 nan 8.310 nan 0.000 0.495 14 Q N 2.370 122.171 119.800 0.003 0.000 2.331 14 Q HA 0.338 4.678 4.340 -0.001 0.000 0.257 14 Q C -2.827 173.158 176.000 -0.025 0.000 0.957 14 Q CA -2.328 53.483 55.803 0.013 0.000 0.923 14 Q CB 0.456 29.226 28.738 0.052 0.000 1.212 14 Q HN 0.035 nan 8.270 nan 0.000 0.443 15 P HA -0.107 nan 4.420 nan 0.000 0.265 15 P C -0.624 176.552 177.300 -0.206 0.000 1.187 15 P CA 0.345 63.246 63.100 -0.331 0.000 0.766 15 P CB 0.156 31.568 31.700 -0.480 0.000 0.820 16 F N -1.099 118.884 119.950 0.056 0.000 2.794 16 F HA -0.258 4.268 4.527 -0.001 0.000 0.335 16 F C 0.972 176.810 175.800 0.064 0.000 0.653 16 F CA 0.924 58.962 58.000 0.064 0.000 1.266 16 F CB -1.384 37.646 39.000 0.050 0.000 1.666 16 F HN 0.350 nan 8.300 nan 0.000 0.314 17 R N 0.161 120.752 120.500 0.150 0.000 3.112 17 R HA 0.846 5.186 4.340 -0.001 0.000 0.227 17 R C 1.254 177.610 176.300 0.093 0.000 1.519 17 R CA -0.282 55.891 56.100 0.121 0.000 1.051 17 R CB -0.165 30.195 30.300 0.101 0.000 1.652 17 R HN 0.387 nan 8.270 nan 0.000 0.517 18 G N 1.021 109.874 108.800 0.088 0.000 2.575 18 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.267 18 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.267 18 G C -0.505 174.444 174.900 0.082 0.000 1.264 18 G CA 0.077 45.234 45.100 0.096 0.000 0.935 18 G HN 0.507 nan 8.290 nan 0.000 0.568 19 N N 0.311 119.064 118.700 0.088 0.000 2.443 19 N HA 0.554 5.294 4.740 -0.001 0.000 0.269 19 N C 0.312 175.878 175.510 0.093 0.000 0.985 19 N CA 0.368 53.426 53.050 0.015 0.000 0.921 19 N CB 1.387 39.777 38.487 -0.161 0.000 1.195 19 N HN 1.098 nan 8.380 nan 0.000 0.492 20 S N 2.192 117.956 115.700 0.106 0.000 2.565 20 S HA 0.805 5.274 4.470 -0.001 0.000 0.276 20 S C -0.074 174.548 174.600 0.036 0.000 1.326 20 S CA -0.588 57.663 58.200 0.086 0.000 1.045 20 S CB 1.276 64.589 63.200 0.188 0.000 0.918 20 S HN 0.625 nan 8.310 nan 0.000 0.505 21 A N 2.038 124.677 122.820 -0.302 0.000 2.572 21 A HA 0.833 5.153 4.320 -0.001 0.000 0.295 21 A C 0.028 177.006 177.584 -1.010 0.000 1.072 21 A CA -0.542 51.181 52.037 -0.523 0.000 0.691 21 A CB 1.192 20.013 19.000 -0.298 0.000 1.291 21 A HN 1.365 nan 8.150 nan 0.000 0.404 22 G N -0.431 107.778 108.800 -0.985 0.000 2.389 22 G HA2 0.568 4.527 3.960 -0.001 0.000 0.317 22 G HA3 0.568 4.527 3.960 -0.001 0.000 0.317 22 G C -1.010 173.690 174.900 -0.334 0.000 1.137 22 G CA -0.387 44.376 45.100 -0.562 0.000 0.870 22 G HN 1.064 nan 8.290 nan 0.000 0.496 23 V N 1.592 121.382 119.914 -0.206 0.000 2.577 23 V HA 0.483 4.602 4.120 -0.001 0.000 0.303 23 V C -0.446 175.613 176.094 -0.057 0.000 1.042 23 V CA -0.647 61.551 62.300 -0.169 0.000 0.872 23 V CB 1.719 33.475 31.823 -0.111 0.000 0.998 23 V HN 0.562 nan 8.190 nan 0.000 0.423 24 V N 6.122 125.936 119.914 -0.167 0.000 2.604 24 V HA 0.780 4.900 4.120 -0.001 0.000 0.305 24 V C -0.649 175.541 176.094 0.160 0.000 1.043 24 V CA -0.530 61.753 62.300 -0.027 0.000 0.888 24 V CB 1.577 33.329 31.823 -0.119 0.000 0.995 24 V HN 0.869 nan 8.190 nan 0.000 0.429 25 F N 3.607 123.628 119.950 0.118 0.000 2.713 25 F HA 0.868 5.395 4.527 0.000 0.000 0.311 25 F C -3.284 172.594 175.800 0.130 0.000 1.141 25 F CA -2.854 55.201 58.000 0.092 0.000 0.939 25 F CB 1.135 40.138 39.000 0.006 0.000 1.325 25 F HN 0.269 nan 8.300 nan 0.000 0.453 26 P HA 0.359 nan 4.420 nan 0.000 0.271 26 P C -0.296 177.123 177.300 0.198 0.000 1.218 26 P CA -0.030 63.252 63.100 0.304 0.000 0.780 26 P CB 1.315 33.144 31.700 0.215 0.000 0.901 27 A N 1.852 124.791 122.820 0.198 0.000 2.465 27 A HA 0.061 4.380 4.320 -0.001 0.000 0.255 27 A C 1.332 178.961 177.584 0.075 0.000 1.274 27 A CA 0.032 52.168 52.037 0.165 0.000 0.920 27 A CB -0.582 18.594 19.000 0.293 0.000 1.033 27 A HN 0.437 nan 8.150 nan 0.000 0.516 28 D N 0.587 121.033 120.400 0.076 0.000 2.178 28 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 28 D C 0.552 176.857 176.300 0.008 0.000 0.980 28 D CA 1.157 55.185 54.000 0.046 0.000 0.842 28 D CB -0.014 40.818 40.800 0.052 0.000 0.948 28 D HN 0.582 nan 8.370 nan 0.000 0.472 29 N N -0.179 118.519 118.700 -0.004 0.000 2.251 29 N HA 0.155 4.894 4.740 -0.001 0.000 0.217 29 N C -0.378 175.096 175.510 -0.060 0.000 1.124 29 N CA -0.171 52.862 53.050 -0.028 0.000 0.843 29 N CB 0.652 39.125 38.487 -0.024 0.000 1.024 29 N HN 0.020 nan 8.380 nan 0.000 0.501 30 L N 0.682 121.858 121.223 -0.078 0.000 2.325 30 L HA 0.406 4.746 4.340 -0.001 0.000 0.279 30 L C 0.718 177.503 176.870 -0.142 0.000 1.054 30 L CA -0.813 53.943 54.840 -0.139 0.000 0.804 30 L CB 1.315 43.253 42.059 -0.202 0.000 1.200 30 L HN 0.098 nan 8.230 nan 0.000 0.436 31 S N 0.063 115.672 115.700 -0.151 0.000 2.645 31 S HA 0.105 4.574 4.470 -0.001 0.000 0.266 31 S C 0.900 175.389 174.600 -0.184 0.000 1.258 31 S CA -0.418 57.704 58.200 -0.129 0.000 0.990 31 S CB 1.403 64.541 63.200 -0.103 0.000 0.967 31 S HN 0.784 nan 8.310 nan 0.000 0.556 32 E N 1.035 121.166 120.200 -0.115 0.000 2.085 32 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 32 E C 2.008 178.493 176.600 -0.193 0.000 0.994 32 E CA 1.420 57.761 56.400 -0.097 0.000 0.801 32 E CB -0.711 29.012 29.700 0.038 0.000 0.743 32 E HN 0.797 nan 8.360 nan 0.000 0.453 33 A N 0.698 123.434 122.820 -0.140 0.000 1.902 33 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 33 A C 1.498 178.956 177.584 -0.210 0.000 1.181 33 A CA 1.018 52.973 52.037 -0.136 0.000 0.623 33 A CB -0.421 18.527 19.000 -0.086 0.000 0.818 33 A HN 0.379 nan 8.150 nan 0.000 0.443 37 L N 0.758 121.890 121.223 -0.150 0.000 2.093 37 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 37 L C 1.971 178.834 176.870 -0.012 0.000 1.085 37 L CA 1.448 56.249 54.840 -0.064 0.000 0.755 37 L CB -0.247 41.760 42.059 -0.085 0.000 0.904 37 L HN 0.312 nan 8.230 nan 0.000 0.435 38 I N -0.473 120.080 120.570 -0.028 0.000 2.202 38 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 38 I C 2.774 179.026 176.117 0.226 0.000 1.091 38 I CA 1.151 62.519 61.300 0.113 0.000 1.368 38 I CB -0.421 37.668 38.000 0.148 0.000 1.058 38 I HN 0.190 nan 8.210 nan 0.000 0.410 39 A N 0.695 123.656 122.820 0.236 0.000 1.908 39 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 39 A C 2.436 180.133 177.584 0.188 0.000 1.181 39 A CA 1.910 54.106 52.037 0.266 0.000 0.627 39 A CB -0.710 18.489 19.000 0.332 0.000 0.818 39 A HN 0.349 nan 8.150 nan 0.000 0.445 40 R N -0.612 119.967 120.500 0.132 0.000 2.083 40 R HA -0.212 4.128 4.340 -0.001 0.000 0.237 40 R C 2.169 178.526 176.300 0.096 0.000 1.137 40 R CA 1.941 58.103 56.100 0.104 0.000 0.951 40 R CB -0.232 30.112 30.300 0.073 0.000 0.851 40 R HN 0.531 nan 8.270 nan 0.000 0.434 41 E N 0.505 120.772 120.200 0.112 0.000 2.072 41 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 41 E C 1.928 178.595 176.600 0.112 0.000 0.985 41 E CA 1.254 57.727 56.400 0.121 0.000 0.801 41 E CB -0.146 29.657 29.700 0.172 0.000 0.750 41 E HN 0.395 nan 8.360 nan 0.000 0.452 42 L N -1.302 120.000 121.223 0.131 0.000 2.156 42 L HA 0.083 4.423 4.340 -0.001 0.000 0.208 42 L C 1.836 178.610 176.870 -0.160 0.000 1.095 42 L CA 0.702 55.562 54.840 0.033 0.000 0.770 42 L CB -0.438 41.721 42.059 0.167 0.000 0.914 42 L HN 0.477 nan 8.230 nan 0.000 0.439 43 G N -0.901 107.879 108.800 -0.033 0.000 2.168 43 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.263 43 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.263 43 G C 0.299 175.176 174.900 -0.038 0.000 0.977 43 G CA 0.092 45.176 45.100 -0.027 0.000 0.659 43 G HN 0.434 nan 8.290 nan 0.000 0.533 44 H N 0.784 119.899 119.070 0.076 0.000 2.757 44 H HA 0.287 4.843 4.556 -0.001 0.000 0.370 44 H C 2.168 177.564 175.328 0.113 0.000 1.172 44 H CA 0.702 56.791 56.048 0.068 0.000 1.426 44 H CB 0.939 30.712 29.762 0.017 0.000 1.438 44 H HN 0.370 nan 8.280 nan 0.000 0.612 45 S N 1.103 116.968 115.700 0.275 0.000 2.387 45 S HA -0.155 4.314 4.470 -0.001 0.000 0.230 45 S C 0.417 175.171 174.600 0.257 0.000 1.035 45 S CA 1.197 59.538 58.200 0.235 0.000 1.014 45 S CB 0.125 63.453 63.200 0.214 0.000 0.836 45 S HN 0.642 nan 8.310 nan 0.000 0.466 46 E N -0.617 119.747 120.200 0.274 0.000 2.356 46 E HA 0.587 4.936 4.350 -0.001 0.000 0.275 46 E C -1.564 175.102 176.600 0.109 0.000 0.904 46 E CA -0.321 56.195 56.400 0.193 0.000 0.757 46 E CB 2.403 32.167 29.700 0.107 0.000 1.232 46 E HN 0.057 nan 8.360 nan 0.000 0.442 47 T N 1.232 115.871 114.554 0.140 0.000 2.807 47 T HA 0.715 5.064 4.350 -0.001 0.000 0.279 47 T C -0.860 173.784 174.700 -0.092 0.000 0.993 47 T CA -0.621 61.456 62.100 -0.039 0.000 0.970 47 T CB 1.309 70.177 68.868 -0.001 0.000 0.950 47 T HN 0.477 nan 8.240 nan 0.000 0.441 48 A N 3.056 125.695 122.820 -0.301 0.000 2.301 48 A HA 0.812 5.132 4.320 -0.001 0.000 0.312 48 A C -0.988 176.303 177.584 -0.487 0.000 1.182 48 A CA -0.518 51.304 52.037 -0.357 0.000 0.826 48 A CB 0.191 18.949 19.000 -0.404 0.000 1.134 48 A HN 0.740 nan 8.150 nan 0.000 0.501 49 F N 1.966 121.851 119.950 -0.107 0.000 2.449 49 F HA 0.439 4.966 4.527 -0.001 0.000 0.342 49 F C -0.028 175.731 175.800 -0.067 0.000 1.127 49 F CA -0.369 57.619 58.000 -0.021 0.000 0.975 49 F CB 1.695 40.720 39.000 0.042 0.000 1.146 49 F HN 0.337 nan 8.300 nan 0.000 0.444 50 L N 5.453 126.737 121.223 0.102 0.000 2.275 50 L HA 0.591 4.931 4.340 -0.001 0.000 0.288 50 L C -0.616 176.301 176.870 0.078 0.000 1.046 50 L CA -0.496 54.350 54.840 0.009 0.000 0.805 50 L CB 1.100 43.117 42.059 -0.070 0.000 1.193 50 L HN 0.547 nan 8.230 nan 0.000 0.426 51 L N 2.049 123.297 121.223 0.042 0.000 2.371 51 L HA 0.465 4.805 4.340 -0.001 0.000 0.262 51 L C 0.098 177.010 176.870 0.070 0.000 1.006 51 L CA -0.857 54.031 54.840 0.081 0.000 0.818 51 L CB 2.026 44.136 42.059 0.084 0.000 1.354 51 L HN 0.500 nan 8.230 nan 0.000 0.415 52 H N 1.186 120.265 119.070 0.015 0.000 2.897 52 H HA 0.112 4.668 4.556 -0.001 0.000 0.347 52 H C -0.836 174.500 175.328 0.013 0.000 1.068 52 H CA 0.562 56.615 56.048 0.008 0.000 1.426 52 H CB 1.368 31.136 29.762 0.010 0.000 1.410 52 H HN 0.516 nan 8.280 nan 0.000 0.597 53 S N 2.787 118.251 115.700 -0.394 0.000 2.503 53 S HA 0.170 4.639 4.470 -0.001 0.000 0.301 53 S C 0.203 174.666 174.600 -0.230 0.000 1.087 53 S CA -0.826 57.262 58.200 -0.188 0.000 1.042 53 S CB 1.062 64.193 63.200 -0.115 0.000 1.043 53 S HN 0.725 nan 8.310 nan 0.000 0.489 54 D N 1.838 122.228 120.400 -0.016 0.000 2.349 54 D HA 0.102 4.742 4.640 -0.001 0.000 0.214 54 D C 0.146 176.442 176.300 -0.007 0.000 1.063 54 D CA 0.370 54.389 54.000 0.030 0.000 0.847 54 D CB 0.390 41.239 40.800 0.082 0.000 0.933 54 D HN 0.765 nan 8.370 nan 0.000 0.513 55 D N -0.508 119.876 120.400 -0.025 0.000 2.582 55 D HA 0.045 4.685 4.640 -0.001 0.000 0.246 55 D C 0.315 176.591 176.300 -0.040 0.000 1.334 55 D CA -0.274 53.705 54.000 -0.036 0.000 0.805 55 D CB 0.101 40.881 40.800 -0.033 0.000 1.087 55 D HN 0.003 nan 8.370 nan 0.000 0.499 56 S N -1.399 114.284 115.700 -0.029 0.000 2.671 56 S HA 0.222 4.691 4.470 -0.001 0.000 0.270 56 S C -0.451 174.147 174.600 -0.004 0.000 1.166 56 S CA -0.661 57.552 58.200 0.021 0.000 0.868 56 S CB 0.808 64.061 63.200 0.089 0.000 1.190 56 S HN -0.201 nan 8.310 nan 0.000 0.494 57 D N -0.082 120.348 120.400 0.051 0.000 2.234 57 D HA 0.218 4.857 4.640 -0.001 0.000 0.205 57 D C 0.552 176.822 176.300 -0.050 0.000 0.962 57 D CA 1.574 55.575 54.000 0.002 0.000 0.855 57 D CB 0.553 41.380 40.800 0.045 0.000 0.951 57 D HN 0.409 nan 8.370 nan 0.000 0.500 58 V N -0.227 119.678 119.914 -0.016 0.000 3.098 58 V HA 0.271 4.390 4.120 -0.001 0.000 0.294 58 V C -1.726 174.365 176.094 -0.006 0.000 1.351 58 V CA -0.983 61.288 62.300 -0.049 0.000 0.999 58 V CB 2.918 34.699 31.823 -0.070 0.000 1.104 58 V HN -0.069 nan 8.190 nan 0.000 0.438 59 R N 5.310 125.798 120.500 -0.020 0.000 2.460 59 R HA 0.793 5.132 4.340 -0.001 0.000 0.303 59 R C -1.483 174.808 176.300 -0.016 0.000 0.968 59 R CA -0.621 55.488 56.100 0.015 0.000 0.889 59 R CB 1.547 31.864 30.300 0.028 0.000 1.123 59 R HN 0.754 nan 8.270 nan 0.000 0.455 60 I N 3.956 124.514 120.570 -0.020 0.000 2.498 60 I HA 0.439 4.608 4.170 -0.001 0.000 0.290 60 I C -0.254 175.772 176.117 -0.152 0.000 1.032 60 I CA -0.987 60.213 61.300 -0.168 0.000 1.073 60 I CB 2.232 40.016 38.000 -0.359 0.000 1.251 60 I HN 0.536 nan 8.210 nan 0.000 0.426 61 R N 4.855 125.297 120.500 -0.097 0.000 2.460 61 R HA 0.588 4.927 4.340 -0.001 0.000 0.303 61 R C -1.696 174.603 176.300 -0.002 0.000 0.968 61 R CA -0.770 55.346 56.100 0.027 0.000 0.889 61 R CB 1.862 32.290 30.300 0.214 0.000 1.123 61 R HN 0.398 nan 8.270 nan 0.000 0.455 62 Y N 2.196 122.500 120.300 0.007 0.000 2.341 62 Y HA 0.434 4.984 4.550 -0.001 0.000 0.338 62 Y C -0.564 175.245 175.900 -0.152 0.000 0.965 62 Y CA -0.710 57.410 58.100 0.033 0.000 1.108 62 Y CB 1.216 39.637 38.460 -0.064 0.000 1.180 62 Y HN 0.393 nan 8.280 nan 0.000 0.458 63 F N 1.038 121.167 119.950 0.298 0.000 2.529 63 F HA 0.450 4.977 4.527 0.001 0.000 0.320 63 F C 0.465 176.385 175.800 0.200 0.000 1.118 63 F CA -1.106 57.033 58.000 0.232 0.000 0.915 63 F CB 2.013 41.174 39.000 0.268 0.000 1.161 63 F HN 0.470 nan 8.300 nan 0.000 0.445 64 T N -0.162 114.567 114.554 0.292 0.000 2.732 64 T HA 0.269 4.618 4.350 -0.001 0.000 0.287 64 T C -1.985 172.868 174.700 0.255 0.000 0.993 64 T CA -1.638 60.605 62.100 0.239 0.000 0.966 64 T CB 1.154 70.120 68.868 0.163 0.000 1.047 64 T HN 0.298 nan 8.240 nan 0.000 0.527 65 P HA -0.022 nan 4.420 nan 0.000 0.221 65 P C 1.295 178.683 177.300 0.146 0.000 1.145 65 P CA 1.321 64.518 63.100 0.161 0.000 0.795 65 P CB -0.116 31.659 31.700 0.124 0.000 0.775 66 T N -6.193 108.448 114.554 0.146 0.000 2.955 66 T HA 0.286 4.635 4.350 -0.001 0.000 0.251 66 T C 0.393 175.177 174.700 0.140 0.000 1.002 66 T CA -0.143 62.030 62.100 0.123 0.000 0.970 66 T CB -0.036 68.888 68.868 0.093 0.000 1.091 66 T HN -0.080 nan 8.240 nan 0.000 0.495 67 V N 0.624 120.638 119.914 0.166 0.000 3.120 67 V HA 0.464 4.583 4.120 -0.001 0.000 0.303 67 V C -1.637 174.511 176.094 0.091 0.000 1.238 67 V CA -1.146 61.232 62.300 0.131 0.000 1.008 67 V CB 2.391 34.253 31.823 0.065 0.000 1.064 67 V HN 0.451 nan 8.190 nan 0.000 0.434 68 E N 2.379 122.543 120.200 -0.061 0.000 2.373 68 E HA 0.515 4.864 4.350 -0.001 0.000 0.267 68 E C -0.712 175.743 176.600 -0.241 0.000 1.032 68 E CA -0.186 55.937 56.400 -0.462 0.000 0.889 68 E CB 1.436 30.751 29.700 -0.642 0.000 0.984 68 E HN 0.731 nan 8.360 nan 0.000 0.425 69 V N 1.448 121.221 119.914 -0.234 0.000 3.001 69 V HA 0.444 4.563 4.120 -0.001 0.000 0.314 69 V C -2.329 173.662 176.094 -0.172 0.000 1.099 69 V CA -1.745 60.454 62.300 -0.169 0.000 0.989 69 V CB 1.377 33.116 31.823 -0.141 0.000 1.040 69 V HN 0.624 nan 8.190 nan 0.000 0.434 70 P HA 0.185 nan 4.420 nan 0.000 0.216 70 P C 0.180 177.312 177.300 -0.280 0.000 1.153 70 P CA 1.187 64.184 63.100 -0.171 0.000 0.848 70 P CB 0.274 31.870 31.700 -0.173 0.000 0.787 71 I N -3.871 116.369 120.570 -0.551 0.000 2.793 71 I HA 0.374 4.543 4.170 -0.001 0.000 0.295 71 I C -2.132 173.484 176.117 -0.834 0.000 1.610 71 I CA -0.944 59.721 61.300 -1.059 0.000 0.986 71 I CB 1.692 39.320 38.000 -0.619 0.000 1.402 71 I HN -0.189 nan 8.210 nan 0.000 0.500 72 C N 3.999 122.744 119.300 -0.925 0.000 2.985 72 C HA 0.668 5.128 4.460 -0.001 0.000 0.332 72 C C 1.311 176.185 174.990 -0.193 0.000 1.164 72 C CA 0.350 59.151 59.018 -0.362 0.000 1.347 72 C CB 1.162 28.793 27.740 -0.182 0.000 1.764 72 C HN 1.072 nan 8.230 nan 0.000 0.489 73 G N 1.694 110.484 108.800 -0.016 0.000 2.433 73 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 73 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 73 G C 1.179 176.172 174.900 0.154 0.000 1.186 73 G CA 1.773 46.937 45.100 0.106 0.000 0.779 73 G HN 1.065 nan 8.290 nan 0.000 0.543 74 H N -0.385 118.787 119.070 0.171 0.000 2.389 74 H HA 0.385 4.940 4.556 -0.001 0.000 0.299 74 H C 2.531 177.813 175.328 -0.078 0.000 1.081 74 H CA 1.271 57.331 56.048 0.020 0.000 1.345 74 H CB -0.310 29.552 29.762 0.167 0.000 1.393 74 H HN 0.315 nan 8.280 nan 0.000 0.520 75 A N 0.693 123.162 122.820 -0.584 0.000 1.969 75 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 75 A C 2.359 179.903 177.584 -0.066 0.000 1.169 75 A CA 1.729 53.564 52.037 -0.337 0.000 0.635 75 A CB -1.011 17.902 19.000 -0.146 0.000 0.810 75 A HN 0.559 nan 8.150 nan 0.000 0.445 76 T N -0.456 114.137 114.554 0.065 0.000 2.777 76 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 76 T C 1.896 176.637 174.700 0.069 0.000 1.040 76 T CA 1.479 63.670 62.100 0.151 0.000 1.141 76 T CB -0.358 68.601 68.868 0.153 0.000 0.868 76 T HN 0.146 nan 8.240 nan 0.000 0.444 77 V N 1.817 121.682 119.914 -0.082 0.000 2.295 77 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 77 V C 2.906 178.921 176.094 -0.132 0.000 1.049 77 V CA 1.797 63.997 62.300 -0.166 0.000 1.024 77 V CB -1.247 30.281 31.823 -0.491 0.000 0.648 77 V HN 0.528 nan 8.190 nan 0.000 0.447 78 A N -0.020 122.685 122.820 -0.191 0.000 1.883 78 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 78 A C 2.429 179.934 177.584 -0.132 0.000 1.186 78 A CA 2.496 54.433 52.037 -0.168 0.000 0.624 78 A CB -0.917 17.959 19.000 -0.208 0.000 0.822 78 A HN 0.602 nan 8.150 nan 0.000 0.444 79 A N -1.433 121.281 122.820 -0.176 0.000 1.877 79 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 79 A C 2.069 179.450 177.584 -0.338 0.000 1.186 79 A CA 1.574 53.444 52.037 -0.279 0.000 0.620 79 A CB -0.918 17.872 19.000 -0.350 0.000 0.822 79 A HN 0.683 nan 8.150 nan 0.000 0.443 80 H N -3.026 115.943 119.070 -0.168 0.000 2.462 80 H HA -0.078 4.478 4.556 -0.000 0.000 0.292 80 H C 1.876 177.056 175.328 -0.246 0.000 1.049 80 H CA 1.595 57.523 56.048 -0.200 0.000 1.334 80 H CB -0.182 29.486 29.762 -0.156 0.000 1.404 80 H HN 0.729 nan 8.280 nan 0.000 0.544 81 Y N 1.304 121.483 120.300 -0.202 0.000 2.133 81 Y HA -0.200 4.349 4.550 -0.001 0.000 0.287 81 Y C 2.500 178.195 175.900 -0.342 0.000 1.134 81 Y CA 1.090 59.039 58.100 -0.252 0.000 1.133 81 Y CB -0.383 37.979 38.460 -0.164 0.000 0.987 81 Y HN -0.156 nan 8.280 nan 0.000 0.502 82 V N 1.030 120.817 119.914 -0.211 0.000 2.287 82 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 82 V C 2.501 178.248 176.094 -0.577 0.000 1.053 82 V CA 2.431 64.460 62.300 -0.452 0.000 1.027 82 V CB -0.736 30.763 31.823 -0.540 0.000 0.646 82 V HN 0.377 nan 8.190 nan 0.000 0.447 83 R N -0.012 120.169 120.500 -0.532 0.000 2.096 83 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 83 R C 2.251 178.256 176.300 -0.491 0.000 1.127 83 R CA 1.544 57.319 56.100 -0.542 0.000 0.968 83 R CB -0.411 29.607 30.300 -0.470 0.000 0.861 83 R HN 0.496 nan 8.270 nan 0.000 0.440 84 A N 1.158 123.633 122.820 -0.575 0.000 1.898 84 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 84 A C 1.900 179.046 177.584 -0.729 0.000 1.181 84 A CA 1.194 52.770 52.037 -0.768 0.000 0.620 84 A CB -0.282 17.940 19.000 -1.297 0.000 0.819 84 A HN 0.179 nan 8.150 nan 0.000 0.442 85 K N -0.267 119.719 120.400 -0.689 0.000 2.026 85 K HA -0.064 4.256 4.320 -0.001 0.000 0.208 85 K C 2.001 178.461 176.600 -0.234 0.000 1.048 85 K CA 1.414 57.484 56.287 -0.363 0.000 0.929 85 K CB -0.720 31.579 32.500 -0.335 0.000 0.713 85 K HN 0.335 nan 8.250 nan 0.000 0.439 86 V N 1.650 121.385 119.914 -0.299 0.000 2.427 86 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 86 V C 2.128 178.122 176.094 -0.167 0.000 1.051 86 V CA 1.382 63.556 62.300 -0.210 0.000 1.048 86 V CB -0.261 31.376 31.823 -0.309 0.000 0.666 86 V HN 0.230 nan 8.190 nan 0.000 0.456 87 L N -0.040 121.055 121.223 -0.213 0.000 2.607 87 L HA 0.355 4.694 4.340 -0.001 0.000 0.228 87 L C 1.500 178.307 176.870 -0.105 0.000 1.123 87 L CA 0.619 55.366 54.840 -0.155 0.000 0.890 87 L CB -0.353 41.596 42.059 -0.184 0.000 1.103 87 L HN 0.515 nan 8.230 nan 0.000 0.468 88 G N 1.830 110.573 108.800 -0.095 0.000 2.338 88 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.296 88 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.296 88 G C 0.092 174.988 174.900 -0.006 0.000 1.040 88 G CA 0.020 45.107 45.100 -0.021 0.000 1.004 88 G HN 0.242 nan 8.290 nan 0.000 0.509 89 L N -0.481 120.716 121.223 -0.042 0.000 2.466 89 L HA 0.630 4.970 4.340 -0.001 0.000 0.257 89 L C 1.565 178.495 176.870 0.100 0.000 1.189 89 L CA -0.015 54.812 54.840 -0.023 0.000 0.813 89 L CB 0.562 42.553 42.059 -0.112 0.000 1.118 89 L HN 0.318 nan 8.230 nan 0.000 0.471 90 G N -0.136 108.693 108.800 0.049 0.000 3.019 90 G HA2 0.169 4.129 3.960 -0.001 0.000 0.152 90 G HA3 0.169 4.129 3.960 -0.001 0.000 0.152 90 G C -0.324 174.593 174.900 0.028 0.000 1.320 90 G CA -0.653 44.472 45.100 0.041 0.000 1.013 90 G HN 0.596 nan 8.290 nan 0.000 0.593 91 N N 0.391 119.078 118.700 -0.022 0.000 2.402 91 N HA 0.250 4.990 4.740 -0.001 0.000 0.259 91 N C -0.948 174.541 175.510 -0.035 0.000 1.167 91 N CA 0.248 53.274 53.050 -0.040 0.000 0.949 91 N CB 0.505 38.957 38.487 -0.059 0.000 1.212 91 N HN 0.217 nan 8.380 nan 0.000 0.493 92 C N 0.835 120.110 119.300 -0.041 0.000 2.563 92 C HA 0.485 4.945 4.460 -0.001 0.000 0.314 92 C C 0.496 175.437 174.990 -0.082 0.000 1.199 92 C CA -0.532 58.455 59.018 -0.051 0.000 1.564 92 C CB 1.889 29.598 27.740 -0.052 0.000 2.173 92 C HN 0.497 nan 8.230 nan 0.000 0.485 93 T N 3.782 118.286 114.554 -0.084 0.000 2.770 93 T HA 0.665 5.015 4.350 -0.001 0.000 0.283 93 T C -0.342 174.270 174.700 -0.145 0.000 0.988 93 T CA -0.036 61.978 62.100 -0.142 0.000 0.957 93 T CB 0.267 69.060 68.868 -0.125 0.000 0.930 93 T HN 0.634 nan 8.240 nan 0.000 0.443 94 I N -1.034 119.398 120.570 -0.230 0.000 3.108 94 I HA 0.835 5.004 4.170 -0.001 0.000 0.312 94 I C -1.608 174.308 176.117 -0.335 0.000 1.095 94 I CA -1.593 59.613 61.300 -0.157 0.000 1.000 94 I CB 2.075 40.041 38.000 -0.057 0.000 1.229 94 I HN 0.495 nan 8.210 nan 0.000 0.454 95 W N 2.090 123.373 121.300 -0.029 0.000 2.520 95 W HA 0.579 5.239 4.660 -0.001 0.000 0.323 95 W C -0.524 176.005 176.519 0.018 0.000 1.062 95 W CA -0.152 57.185 57.345 -0.014 0.000 1.215 95 W CB 1.672 31.117 29.460 -0.024 0.000 1.340 95 W HN 0.574 nan 8.180 nan 0.000 0.516 96 Q N 0.908 120.856 119.800 0.247 0.000 2.297 96 Q HA 0.834 5.174 4.340 -0.001 0.000 0.268 96 Q C -0.742 175.397 176.000 0.231 0.000 1.045 96 Q CA -0.879 55.059 55.803 0.225 0.000 0.861 96 Q CB 2.084 30.981 28.738 0.265 0.000 1.344 96 Q HN 0.257 nan 8.270 nan 0.000 0.452 97 T N 1.547 116.203 114.554 0.169 0.000 2.856 97 T HA 0.679 5.029 4.350 -0.001 0.000 0.283 97 T C -0.821 173.976 174.700 0.162 0.000 1.008 97 T CA -0.343 61.845 62.100 0.147 0.000 0.997 97 T CB 1.464 70.383 68.868 0.085 0.000 0.992 97 T HN 0.818 nan 8.240 nan 0.000 0.454 98 S N 1.631 117.437 115.700 0.177 0.000 2.752 98 S HA 0.486 4.955 4.470 -0.001 0.000 0.284 98 S C 0.875 175.546 174.600 0.119 0.000 1.189 98 S CA -1.004 57.305 58.200 0.182 0.000 0.835 98 S CB 0.371 63.748 63.200 0.296 0.000 1.192 98 S HN 0.459 nan 8.310 nan 0.000 0.506 99 L N 0.554 121.831 121.223 0.089 0.000 2.187 99 L HA -0.036 4.304 4.340 -0.001 0.000 0.213 99 L C 2.757 179.648 176.870 0.035 0.000 1.100 99 L CA 1.645 56.507 54.840 0.037 0.000 0.765 99 L CB -0.874 41.183 42.059 -0.003 0.000 0.904 99 L HN 0.902 nan 8.230 nan 0.000 0.437 100 A N -0.556 122.299 122.820 0.058 0.000 2.167 100 A HA 0.360 4.680 4.320 -0.001 0.000 0.214 100 A C 1.359 179.045 177.584 0.171 0.000 1.151 100 A CA 0.961 53.055 52.037 0.095 0.000 0.735 100 A CB -0.262 18.779 19.000 0.069 0.000 0.802 100 A HN 0.531 nan 8.150 nan 0.000 0.467 101 G N -1.133 107.748 108.800 0.135 0.000 2.358 101 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.198 101 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.198 101 G C -0.456 174.484 174.900 0.067 0.000 1.220 101 G CA -0.197 44.934 45.100 0.052 0.000 1.187 101 G HN 0.425 nan 8.290 nan 0.000 0.544 102 K N 0.863 121.218 120.400 -0.074 0.000 2.235 102 K HA 0.630 4.950 4.320 -0.001 0.000 0.266 102 K C -0.877 175.658 176.600 -0.109 0.000 0.980 102 K CA -0.662 55.646 56.287 0.035 0.000 0.849 102 K CB 0.673 33.186 32.500 0.022 0.000 1.098 102 K HN 0.583 nan 8.250 nan 0.000 0.445 103 H N 2.068 121.300 119.070 0.271 0.000 2.768 103 H HA 0.224 4.780 4.556 -0.001 0.000 0.371 103 H C -0.776 174.477 175.328 -0.125 0.000 1.151 103 H CA -0.854 55.265 56.048 0.120 0.000 1.165 103 H CB 2.016 31.793 29.762 0.025 0.000 1.722 103 H HN 0.445 nan 8.280 nan 0.000 0.543 104 R N 2.215 122.474 120.500 -0.403 0.000 2.234 104 R HA 0.395 4.734 4.340 -0.001 0.000 0.324 104 R C -1.245 174.762 176.300 -0.489 0.000 1.054 104 R CA -0.424 55.115 56.100 -0.936 0.000 0.912 104 R CB 0.345 29.974 30.300 -1.117 0.000 1.030 104 R HN 0.255 nan 8.270 nan 0.000 0.455 105 V N 3.958 123.573 119.914 -0.499 0.000 2.555 105 V HA 0.377 4.496 4.120 -0.001 0.000 0.302 105 V C -0.266 175.609 176.094 -0.364 0.000 1.038 105 V CA -0.628 61.416 62.300 -0.428 0.000 0.887 105 V CB 2.172 33.605 31.823 -0.650 0.000 0.991 105 V HN 0.853 nan 8.190 nan 0.000 0.434 106 T N 5.687 120.082 114.554 -0.266 0.000 2.829 106 T HA 0.719 5.069 4.350 -0.001 0.000 0.280 106 T C -0.487 174.131 174.700 -0.136 0.000 0.999 106 T CA -0.212 61.778 62.100 -0.183 0.000 0.983 106 T CB 1.371 70.161 68.868 -0.131 0.000 0.968 106 T HN 0.373 nan 8.240 nan 0.000 0.446 107 I N 2.636 123.144 120.570 -0.102 0.000 2.406 107 I HA 0.380 4.550 4.170 -0.001 0.000 0.290 107 I C 0.039 176.152 176.117 -0.008 0.000 0.999 107 I CA -0.560 60.715 61.300 -0.042 0.000 1.124 107 I CB 1.666 39.624 38.000 -0.069 0.000 1.289 107 I HN 0.536 nan 8.210 nan 0.000 0.441 108 E N 5.777 125.989 120.200 0.019 0.000 2.210 108 E HA 0.392 4.741 4.350 -0.001 0.000 0.266 108 E C -0.995 175.490 176.600 -0.191 0.000 0.883 108 E CA -1.041 55.291 56.400 -0.113 0.000 0.761 108 E CB 2.760 32.386 29.700 -0.123 0.000 1.156 108 E HN 0.326 nan 8.360 nan 0.000 0.412 109 K N 2.914 123.090 120.400 -0.374 0.000 2.293 109 K HA 0.328 4.648 4.320 -0.001 0.000 0.267 109 K C -1.421 174.832 176.600 -0.578 0.000 1.010 109 K CA -0.509 55.468 56.287 -0.516 0.000 0.875 109 K CB 0.616 32.852 32.500 -0.441 0.000 1.106 109 K HN 0.568 nan 8.250 nan 0.000 0.450 110 H N 2.624 121.587 119.070 -0.178 0.000 2.689 110 H HA 0.277 4.832 4.556 -0.001 0.000 0.346 110 H C -0.652 174.604 175.328 -0.119 0.000 1.037 110 H CA -0.854 55.128 56.048 -0.110 0.000 1.234 110 H CB 1.283 31.010 29.762 -0.057 0.000 1.572 110 H HN 0.674 nan 8.280 nan 0.000 0.524 111 N N 3.056 121.765 118.700 0.015 0.000 2.714 111 N HA -0.213 4.526 4.740 -0.001 0.000 0.253 111 N C -0.595 174.882 175.510 -0.055 0.000 1.024 111 N CA 1.197 54.241 53.050 -0.011 0.000 0.726 111 N CB -0.885 37.612 38.487 0.017 0.000 0.908 111 N HN 0.974 nan 8.380 nan 0.000 0.542 112 D N -1.605 118.724 120.400 -0.119 0.000 3.070 112 D HA -0.177 4.462 4.640 -0.001 0.000 0.220 112 D C -0.300 175.876 176.300 -0.207 0.000 1.176 112 D CA 1.901 55.807 54.000 -0.156 0.000 0.924 112 D CB -0.202 40.558 40.800 -0.067 0.000 1.124 112 D HN 0.620 nan 8.370 nan 0.000 0.411 113 D N -1.904 118.358 120.400 -0.231 0.000 2.450 113 D HA 0.484 5.123 4.640 -0.001 0.000 0.238 113 D C -0.800 175.309 176.300 -0.319 0.000 1.020 113 D CA -0.433 53.482 54.000 -0.141 0.000 1.010 113 D CB 0.900 41.736 40.800 0.061 0.000 1.342 113 D HN -0.066 nan 8.370 nan 0.000 0.530 114 Y N 0.027 120.395 120.300 0.113 0.000 2.446 114 Y HA 0.457 5.006 4.550 -0.001 0.000 0.345 114 Y C 0.256 176.266 175.900 0.183 0.000 0.984 114 Y CA -0.917 57.224 58.100 0.069 0.000 1.058 114 Y CB 1.915 40.320 38.460 -0.091 0.000 1.220 114 Y HN 0.097 nan 8.280 nan 0.000 0.455 115 R N 3.304 123.965 120.500 0.268 0.000 2.494 115 R HA 0.640 4.979 4.340 -0.001 0.000 0.305 115 R C -1.793 174.587 176.300 0.134 0.000 0.959 115 R CA -0.500 55.716 56.100 0.193 0.000 0.864 115 R CB 0.704 31.113 30.300 0.182 0.000 1.159 115 R HN 0.594 nan 8.270 nan 0.000 0.446 116 I N 2.879 123.500 120.570 0.084 0.000 2.404 116 I HA 0.330 4.500 4.170 -0.001 0.000 0.293 116 I C -0.314 175.794 176.117 -0.015 0.000 0.992 116 I CA -0.539 60.766 61.300 0.007 0.000 1.149 116 I CB 1.632 39.627 38.000 -0.008 0.000 1.315 116 I HN 0.601 nan 8.210 nan 0.000 0.446 117 S N 6.217 121.883 115.700 -0.057 0.000 2.503 117 S HA 0.713 5.182 4.470 -0.001 0.000 0.301 117 S C -0.659 173.875 174.600 -0.109 0.000 1.087 117 S CA -0.546 57.622 58.200 -0.053 0.000 1.042 117 S CB 2.377 65.548 63.200 -0.049 0.000 1.043 117 S HN 0.458 nan 8.310 nan 0.000 0.489 118 L N 2.566 123.744 121.223 -0.075 0.000 2.356 118 L HA 0.527 4.867 4.340 -0.001 0.000 0.277 118 L C -0.384 176.445 176.870 -0.070 0.000 0.996 118 L CA -0.281 54.501 54.840 -0.097 0.000 0.822 118 L CB 1.578 43.593 42.059 -0.074 0.000 1.256 118 L HN 0.731 nan 8.230 nan 0.000 0.413 119 E N 4.026 124.182 120.200 -0.074 0.000 2.194 119 E HA 0.255 4.604 4.350 -0.001 0.000 0.284 119 E C -0.805 175.821 176.600 0.044 0.000 1.035 119 E CA -0.356 56.024 56.400 -0.032 0.000 0.836 119 E CB 0.795 30.458 29.700 -0.062 0.000 1.070 119 E HN 0.729 nan 8.360 nan 0.000 0.401 120 Q N 1.884 121.696 119.800 0.021 0.000 2.162 120 Q HA 0.401 4.741 4.340 -0.001 0.000 0.197 120 Q C 0.523 176.572 176.000 0.081 0.000 1.013 120 Q CA -0.711 55.110 55.803 0.029 0.000 1.040 120 Q CB 0.875 29.592 28.738 -0.036 0.000 1.114 120 Q HN 0.672 nan 8.270 nan 0.000 0.547 121 G N -0.147 108.696 108.800 0.072 0.000 2.553 121 G HA2 0.151 4.110 3.960 -0.001 0.000 0.278 121 G HA3 0.151 4.110 3.960 -0.001 0.000 0.278 121 G C -0.578 174.318 174.900 -0.007 0.000 1.349 121 G CA -0.481 44.652 45.100 0.055 0.000 1.037 121 G HN 0.412 nan 8.290 nan 0.000 0.508 122 T N 2.464 117.004 114.554 -0.023 0.000 2.870 122 T HA 0.346 4.695 4.350 -0.001 0.000 0.300 122 T C -2.131 172.505 174.700 -0.108 0.000 0.989 122 T CA -0.311 61.760 62.100 -0.048 0.000 1.139 122 T CB 1.138 69.981 68.868 -0.041 0.000 0.920 122 T HN 0.188 nan 8.240 nan 0.000 0.537 123 P HA 0.387 nan 4.420 nan 0.000 0.268 123 P C -0.147 176.899 177.300 -0.424 0.000 1.204 123 P CA -0.154 62.773 63.100 -0.289 0.000 0.768 123 P CB 0.585 32.181 31.700 -0.173 0.000 0.842 124 G N 1.553 109.945 108.800 -0.681 0.000 2.620 124 G HA2 0.687 4.647 3.960 -0.001 0.000 0.301 124 G HA3 0.687 4.647 3.960 -0.001 0.000 0.301 124 G C -1.874 172.487 174.900 -0.898 0.000 1.347 124 G CA -0.453 44.298 45.100 -0.581 0.000 0.971 124 G HN 0.231 nan 8.290 nan 0.000 0.488 125 F N 0.915 120.828 119.950 -0.062 0.000 2.579 125 F HA 0.401 4.928 4.527 -0.001 0.000 0.325 125 F C 0.265 176.099 175.800 0.057 0.000 1.162 125 F CA -0.976 57.035 58.000 0.019 0.000 0.946 125 F CB 2.231 41.204 39.000 -0.045 0.000 1.211 125 F HN 0.206 nan 8.300 nan 0.000 0.447 126 E N 2.975 123.307 120.200 0.219 0.000 2.349 126 E HA 0.309 4.658 4.350 -0.001 0.000 0.262 126 E C -2.383 174.331 176.600 0.191 0.000 1.088 126 E CA -1.853 54.642 56.400 0.158 0.000 0.899 126 E CB 0.588 30.348 29.700 0.100 0.000 1.044 126 E HN 0.204 nan 8.360 nan 0.000 0.420 127 P HA 0.019 nan 4.420 nan 0.000 0.263 127 P C -2.385 175.001 177.300 0.142 0.000 1.175 127 P CA -0.543 62.638 63.100 0.135 0.000 0.761 127 P CB -0.467 31.290 31.700 0.095 0.000 0.794 128 P HA 0.006 nan 4.420 nan 0.000 0.265 128 P C -0.359 177.007 177.300 0.110 0.000 1.187 128 P CA 0.401 63.587 63.100 0.144 0.000 0.766 128 P CB 0.291 32.062 31.700 0.120 0.000 0.820 129 L N 3.044 124.333 121.223 0.111 0.000 2.360 129 L HA 0.238 4.578 4.340 -0.001 0.000 0.276 129 L C 1.044 177.957 176.870 0.072 0.000 1.121 129 L CA 0.446 55.339 54.840 0.089 0.000 0.845 129 L CB -0.039 42.078 42.059 0.098 0.000 1.143 129 L HN 0.433 nan 8.230 nan 0.000 0.452 130 E N 0.995 121.229 120.200 0.057 0.000 2.440 130 E HA 0.626 4.976 4.350 -0.001 0.000 0.263 130 E C 0.344 176.964 176.600 0.034 0.000 0.938 130 E CA -0.347 56.079 56.400 0.044 0.000 0.831 130 E CB 1.650 31.375 29.700 0.041 0.000 1.456 130 E HN 0.637 nan 8.360 nan 0.000 0.427 131 G N 0.951 109.767 108.800 0.026 0.000 2.611 131 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.301 131 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.301 131 G C 0.711 175.621 174.900 0.017 0.000 1.233 131 G CA 0.913 46.025 45.100 0.019 0.000 0.993 131 G HN 0.668 nan 8.290 nan 0.000 0.553 132 E N -0.421 119.788 120.200 0.016 0.000 2.150 132 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 132 E C 2.823 179.431 176.600 0.013 0.000 0.985 132 E CA 1.485 57.892 56.400 0.011 0.000 0.814 132 E CB -0.256 29.450 29.700 0.011 0.000 0.752 132 E HN 0.503 nan 8.360 nan 0.000 0.466 133 T N 0.970 115.539 114.554 0.025 0.000 2.737 133 T HA -0.178 4.171 4.350 -0.001 0.000 0.265 133 T C 1.865 176.586 174.700 0.035 0.000 1.038 133 T CA 1.370 63.491 62.100 0.036 0.000 1.144 133 T CB -0.171 68.728 68.868 0.053 0.000 0.866 133 T HN 0.134 nan 8.240 nan 0.000 0.434 134 R N 1.124 121.645 120.500 0.035 0.000 2.083 134 R HA -0.067 4.273 4.340 -0.001 0.000 0.237 134 R C 2.557 178.860 176.300 0.005 0.000 1.137 134 R CA 1.563 57.681 56.100 0.030 0.000 0.951 134 R CB -0.525 29.795 30.300 0.032 0.000 0.851 134 R HN 0.357 nan 8.270 nan 0.000 0.434 135 A N 0.583 123.403 122.820 -0.001 0.000 1.933 135 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 135 A C 2.374 179.937 177.584 -0.035 0.000 1.175 135 A CA 1.695 53.722 52.037 -0.016 0.000 0.628 135 A CB -0.835 18.158 19.000 -0.011 0.000 0.814 135 A HN 0.572 nan 8.150 nan 0.000 0.444 136 A N -0.122 122.679 122.820 -0.032 0.000 1.902 136 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 136 A C 2.120 179.643 177.584 -0.100 0.000 1.181 136 A CA 1.512 53.515 52.037 -0.056 0.000 0.623 136 A CB -0.571 18.407 19.000 -0.035 0.000 0.818 136 A HN 0.498 nan 8.150 nan 0.000 0.443 137 I N -0.437 120.086 120.570 -0.078 0.000 2.202 137 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 137 I C 2.298 178.323 176.117 -0.154 0.000 1.091 137 I CA 1.296 62.520 61.300 -0.126 0.000 1.368 137 I CB -0.310 37.684 38.000 -0.010 0.000 1.058 137 I HN 0.291 nan 8.210 nan 0.000 0.410 138 I N 0.773 121.284 120.570 -0.098 0.000 2.226 138 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 138 I C 2.296 178.333 176.117 -0.133 0.000 1.100 138 I CA 1.720 62.961 61.300 -0.099 0.000 1.374 138 I CB -0.488 37.477 38.000 -0.058 0.000 1.057 138 I HN 0.308 nan 8.210 nan 0.000 0.413 139 N N 0.944 119.567 118.700 -0.129 0.000 2.188 139 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 139 N C 1.770 177.105 175.510 -0.292 0.000 1.018 139 N CA 1.390 54.355 53.050 -0.143 0.000 0.858 139 N CB -0.056 38.375 38.487 -0.092 0.000 0.989 139 N HN 0.315 nan 8.380 nan 0.000 0.426 140 A N 0.071 122.694 122.820 -0.328 0.000 2.015 140 A HA 0.019 4.339 4.320 -0.001 0.000 0.219 140 A C 1.897 179.100 177.584 -0.635 0.000 1.163 140 A CA 0.749 52.504 52.037 -0.470 0.000 0.646 140 A CB -0.514 18.245 19.000 -0.403 0.000 0.806 140 A HN 0.370 nan 8.150 nan 0.000 0.448 141 L N -1.839 119.106 121.223 -0.464 0.000 2.599 141 L HA 0.070 4.409 4.340 -0.001 0.000 0.230 141 L C 0.179 176.885 176.870 -0.273 0.000 1.141 141 L CA 0.212 54.823 54.840 -0.382 0.000 0.877 141 L CB -0.696 41.225 42.059 -0.230 0.000 1.009 141 L HN 0.646 nan 8.230 nan 0.000 0.447 142 H N -1.469 117.529 119.070 -0.120 0.000 2.839 142 H HA -0.142 4.414 4.556 -0.001 0.000 0.298 142 H C -0.094 175.191 175.328 -0.072 0.000 1.224 142 H CA 0.037 56.032 56.048 -0.088 0.000 1.144 142 H CB -1.788 27.924 29.762 -0.084 0.000 1.372 142 H HN 0.262 nan 8.280 nan 0.000 0.408 143 L N -0.539 120.673 121.223 -0.018 0.000 2.341 143 L HA 0.711 5.050 4.340 -0.001 0.000 0.267 143 L C 1.016 177.871 176.870 -0.025 0.000 1.022 143 L CA -0.330 54.497 54.840 -0.022 0.000 0.844 143 L CB 1.753 43.783 42.059 -0.048 0.000 1.436 143 L HN 0.340 nan 8.230 nan 0.000 0.483 144 T N -4.748 109.791 114.554 -0.025 0.000 2.864 144 T HA 0.275 4.624 4.350 -0.001 0.000 0.289 144 T C 0.451 175.135 174.700 -0.026 0.000 1.082 144 T CA -0.717 61.370 62.100 -0.023 0.000 1.009 144 T CB 1.749 70.608 68.868 -0.016 0.000 1.234 144 T HN 0.450 nan 8.240 nan 0.000 0.526 145 E N 0.509 120.696 120.200 -0.021 0.000 2.209 145 E HA -0.129 4.221 4.350 -0.001 0.000 0.196 145 E C 1.270 177.858 176.600 -0.020 0.000 0.993 145 E CA 1.070 57.459 56.400 -0.019 0.000 0.819 145 E CB -0.198 29.494 29.700 -0.013 0.000 0.745 145 E HN 0.605 nan 8.360 nan 0.000 0.477 146 D N 0.894 121.283 120.400 -0.019 0.000 2.310 146 D HA -0.116 4.524 4.640 -0.001 0.000 0.212 146 D C 0.745 177.031 176.300 -0.024 0.000 0.965 146 D CA 0.729 54.718 54.000 -0.018 0.000 0.879 146 D CB 0.013 40.804 40.800 -0.016 0.000 0.921 146 D HN 0.188 nan 8.370 nan 0.000 0.510 147 D N -0.105 120.276 120.400 -0.031 0.000 2.360 147 D HA 0.036 4.676 4.640 -0.001 0.000 0.210 147 D C 0.755 177.022 176.300 -0.056 0.000 1.047 147 D CA -0.045 53.931 54.000 -0.041 0.000 0.854 147 D CB 1.019 41.794 40.800 -0.042 0.000 0.936 147 D HN 0.156 nan 8.370 nan 0.000 0.514 148 I N 1.484 122.024 120.570 -0.050 0.000 2.396 148 I HA 0.105 4.275 4.170 -0.001 0.000 0.292 148 I C 0.539 176.630 176.117 -0.043 0.000 0.999 148 I CA -1.225 60.038 61.300 -0.061 0.000 1.310 148 I CB 0.824 38.798 38.000 -0.043 0.000 1.404 148 I HN -0.160 nan 8.210 nan 0.000 0.496 149 L N 9.055 130.248 121.223 -0.051 0.000 2.628 149 L HA 0.097 4.436 4.340 -0.001 0.000 0.274 149 L C -2.026 174.850 176.870 0.010 0.000 1.209 149 L CA -0.740 54.093 54.840 -0.012 0.000 0.930 149 L CB -0.633 41.433 42.059 0.012 0.000 1.183 149 L HN 0.360 nan 8.230 nan 0.000 0.492 150 P HA 0.180 nan 4.420 nan 0.000 0.265 150 P C 0.560 177.860 177.300 0.001 0.000 1.193 150 P CA 0.680 63.780 63.100 0.001 0.000 0.765 150 P CB 0.557 32.256 31.700 -0.002 0.000 0.823 151 G N 1.713 110.510 108.800 -0.005 0.000 2.179 151 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 151 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 151 G C -0.293 174.585 174.900 -0.036 0.000 1.010 151 G CA -0.153 44.936 45.100 -0.018 0.000 0.736 151 G HN 0.454 nan 8.290 nan 0.000 0.513 152 L N 0.759 121.975 121.223 -0.010 0.000 2.354 152 L HA 0.621 4.960 4.340 -0.001 0.000 0.269 152 L C -1.828 175.072 176.870 0.050 0.000 1.005 152 L CA -2.382 52.444 54.840 -0.023 0.000 0.819 152 L CB 2.452 44.572 42.059 0.102 0.000 1.311 152 L HN -0.042 nan 8.230 nan 0.000 0.423 153 P HA 0.332 nan 4.420 nan 0.000 0.281 153 P C -0.896 176.550 177.300 0.243 0.000 1.249 153 P CA -0.327 62.846 63.100 0.122 0.000 0.810 153 P CB 1.329 33.085 31.700 0.094 0.000 1.008 154 I N 2.384 123.052 120.570 0.162 0.000 2.342 154 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 154 I C 0.719 176.950 176.117 0.190 0.000 1.010 154 I CA 0.058 61.449 61.300 0.152 0.000 1.308 154 I CB 0.642 38.701 38.000 0.097 0.000 1.400 154 I HN 0.447 nan 8.210 nan 0.000 0.488 155 Q N 4.922 124.858 119.800 0.227 0.000 2.578 155 Q HA 0.437 4.776 4.340 -0.001 0.000 0.284 155 Q C -1.939 174.182 176.000 0.203 0.000 0.960 155 Q CA -0.949 54.999 55.803 0.242 0.000 0.809 155 Q CB 2.068 31.019 28.738 0.355 0.000 1.462 155 Q HN 0.287 nan 8.270 nan 0.000 0.392 156 V N 1.387 121.390 119.914 0.147 0.000 2.508 156 V HA 0.623 4.743 4.120 -0.001 0.000 0.281 156 V C 0.041 176.206 176.094 0.118 0.000 1.041 156 V CA 0.575 62.919 62.300 0.074 0.000 1.016 156 V CB 0.287 32.121 31.823 0.018 0.000 0.984 156 V HN 0.795 nan 8.190 nan 0.000 0.478 157 A N 4.170 127.030 122.820 0.067 0.000 2.430 157 A HA 0.943 5.262 4.320 -0.001 0.000 0.300 157 A C -0.338 177.155 177.584 -0.152 0.000 1.124 157 A CA -0.597 51.434 52.037 -0.009 0.000 0.766 157 A CB 2.433 21.553 19.000 0.201 0.000 1.328 157 A HN 0.708 nan 8.150 nan 0.000 0.424 158 T N -0.636 113.751 114.554 -0.279 0.000 2.942 158 T HA 0.546 4.895 4.350 -0.001 0.000 0.327 158 T C -0.193 174.362 174.700 -0.240 0.000 1.360 158 T CA 0.425 62.393 62.100 -0.221 0.000 1.055 158 T CB 1.309 70.078 68.868 -0.166 0.000 1.261 158 T HN 1.434 nan 8.240 nan 0.000 0.485 159 T N 0.002 114.459 114.554 -0.163 0.000 3.288 159 T HA 0.575 4.924 4.350 -0.001 0.000 0.293 159 T C 1.181 175.839 174.700 -0.070 0.000 1.008 159 T CA 0.586 62.613 62.100 -0.122 0.000 0.929 159 T CB 0.301 69.106 68.868 -0.105 0.000 1.152 159 T HN 1.203 nan 8.240 nan 0.000 0.517 160 G N 0.492 109.257 108.800 -0.058 0.000 3.611 160 G HA2 0.001 3.961 3.960 -0.001 0.000 0.217 160 G HA3 0.001 3.961 3.960 -0.001 0.000 0.217 160 G C -0.307 174.615 174.900 0.036 0.000 1.023 160 G CA -0.500 44.590 45.100 -0.017 0.000 0.887 160 G HN 0.699 nan 8.290 nan 0.000 0.420 161 H N 1.437 120.438 119.070 -0.115 0.000 3.172 161 H HA 0.519 5.075 4.556 -0.001 0.000 0.322 161 H C 0.008 175.262 175.328 -0.123 0.000 1.003 161 H CA 0.139 56.120 56.048 -0.111 0.000 1.466 161 H CB 1.354 31.047 29.762 -0.116 0.000 1.673 161 H HN 0.415 nan 8.280 nan 0.000 0.512 162 S N 5.056 120.613 115.700 -0.239 0.000 2.572 162 S HA 0.298 4.768 4.470 -0.001 0.000 0.279 162 S C -0.274 174.133 174.600 -0.323 0.000 1.341 162 S CA -0.494 57.563 58.200 -0.238 0.000 1.043 162 S CB 1.447 64.550 63.200 -0.163 0.000 0.887 162 S HN 0.529 nan 8.310 nan 0.000 0.516 163 K N 1.544 121.801 120.400 -0.238 0.000 2.477 163 K HA 0.549 4.868 4.320 -0.001 0.000 0.255 163 K C -0.575 175.942 176.600 -0.138 0.000 0.952 163 K CA -0.804 55.347 56.287 -0.227 0.000 0.826 163 K CB 1.881 34.252 32.500 -0.215 0.000 1.331 163 K HN 0.510 nan 8.250 nan 0.000 0.437 167 P HA 0.335 nan 4.420 nan 0.000 0.281 167 P C -0.746 176.250 177.300 -0.508 0.000 1.286 167 P CA 0.025 62.541 63.100 -0.974 0.000 0.772 167 P CB 0.890 32.291 31.700 -0.498 0.000 0.862 168 L N 3.347 124.254 121.223 -0.527 0.000 2.344 168 L HA 0.431 4.771 4.340 -0.001 0.000 0.272 168 L C 1.140 177.899 176.870 -0.185 0.000 1.035 168 L CA -1.164 53.513 54.840 -0.272 0.000 0.807 168 L CB 1.086 43.008 42.059 -0.229 0.000 1.237 168 L HN 0.224 nan 8.230 nan 0.000 0.442 169 K N 2.365 122.700 120.400 -0.108 0.000 2.380 169 K HA 0.048 4.367 4.320 -0.001 0.000 0.267 169 K C -1.483 175.083 176.600 -0.057 0.000 0.990 169 K CA -1.111 55.138 56.287 -0.063 0.000 0.946 169 K CB 0.575 33.049 32.500 -0.043 0.000 0.937 169 K HN 0.359 nan 8.250 nan 0.000 0.491 170 P HA -0.124 nan 4.420 nan 0.000 0.225 170 P C 0.132 177.418 177.300 -0.022 0.000 1.148 170 P CA 1.252 64.340 63.100 -0.021 0.000 0.779 170 P CB 0.309 32.008 31.700 -0.003 0.000 0.780 171 E N -0.378 119.808 120.200 -0.023 0.000 2.274 171 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 171 E C 0.592 177.178 176.600 -0.024 0.000 0.996 171 E CA 0.228 56.616 56.400 -0.021 0.000 0.840 171 E CB -0.491 29.198 29.700 -0.018 0.000 0.772 171 E HN 0.084 nan 8.360 nan 0.000 0.491 172 V N 2.196 122.090 119.914 -0.034 0.000 2.637 172 V HA -0.042 4.077 4.120 -0.001 0.000 0.296 172 V C 0.365 176.444 176.094 -0.026 0.000 1.046 172 V CA -0.193 62.087 62.300 -0.034 0.000 1.066 172 V CB 0.980 32.773 31.823 -0.049 0.000 0.968 172 V HN 0.094 nan 8.190 nan 0.000 0.483 173 D N 3.925 124.315 120.400 -0.017 0.000 2.470 173 D HA 0.107 4.747 4.640 -0.001 0.000 0.226 173 D C 0.937 177.236 176.300 -0.001 0.000 1.196 173 D CA 0.054 54.048 54.000 -0.009 0.000 0.979 173 D CB 0.490 41.288 40.800 -0.005 0.000 1.059 173 D HN 0.570 nan 8.370 nan 0.000 0.515 174 I N 2.299 122.866 120.570 -0.006 0.000 2.286 174 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 174 I C 1.014 177.153 176.117 0.036 0.000 1.115 174 I CA 1.025 62.328 61.300 0.005 0.000 1.392 174 I CB 0.370 38.358 38.000 -0.020 0.000 1.065 174 I HN 0.174 nan 8.210 nan 0.000 0.418 175 D N 1.042 121.457 120.400 0.025 0.000 2.264 175 D HA -0.098 4.542 4.640 -0.001 0.000 0.208 175 D C 1.983 178.314 176.300 0.051 0.000 0.966 175 D CA 1.160 55.184 54.000 0.039 0.000 0.864 175 D CB -0.036 40.778 40.800 0.023 0.000 0.933 175 D HN 0.468 nan 8.370 nan 0.000 0.499 176 A N 0.146 122.990 122.820 0.039 0.000 2.208 176 A HA 0.099 4.418 4.320 -0.001 0.000 0.209 176 A C 1.076 178.689 177.584 0.048 0.000 1.161 176 A CA -0.146 51.912 52.037 0.035 0.000 0.782 176 A CB -0.279 18.730 19.000 0.015 0.000 0.816 176 A HN 0.152 nan 8.150 nan 0.000 0.477 177 L N 0.669 121.936 121.223 0.073 0.000 2.540 177 L HA 0.127 4.467 4.340 -0.001 0.000 0.276 177 L C 0.597 177.508 176.870 0.069 0.000 1.212 177 L CA 0.149 55.031 54.840 0.070 0.000 0.893 177 L CB 0.748 42.872 42.059 0.108 0.000 1.138 177 L HN 0.180 nan 8.230 nan 0.000 0.491 178 S N 4.196 119.906 115.700 0.017 0.000 2.312 178 S HA 0.431 4.900 4.470 -0.001 0.000 0.173 178 S C -2.375 172.201 174.600 -0.041 0.000 1.488 178 S CA -1.181 57.016 58.200 -0.005 0.000 1.239 178 S CB 0.627 63.843 63.200 0.027 0.000 1.215 178 S HN 0.305 nan 8.310 nan 0.000 0.438 179 P HA 0.187 nan 4.420 nan 0.000 0.272 179 P C -0.681 176.479 177.300 -0.234 0.000 1.223 179 P CA -0.329 62.525 63.100 -0.410 0.000 0.784 179 P CB 0.405 31.639 31.700 -0.776 0.000 0.923 180 D N 1.868 122.102 120.400 -0.277 0.000 2.348 180 D HA 0.008 4.647 4.640 -0.001 0.000 0.259 180 D C 0.925 177.114 176.300 -0.184 0.000 1.296 180 D CA 0.289 54.197 54.000 -0.155 0.000 0.931 180 D CB 0.116 40.816 40.800 -0.167 0.000 1.067 180 D HN 0.238 nan 8.370 nan 0.000 0.503 181 L N 3.399 124.552 121.223 -0.117 0.000 2.156 181 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 181 L C 2.001 178.837 176.870 -0.056 0.000 1.095 181 L CA 0.328 55.113 54.840 -0.091 0.000 0.770 181 L CB -0.307 41.736 42.059 -0.026 0.000 0.914 181 L HN 0.299 nan 8.230 nan 0.000 0.439 182 N N 0.717 119.392 118.700 -0.041 0.000 2.166 182 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 182 N C 1.917 177.402 175.510 -0.043 0.000 1.019 182 N CA 1.564 54.599 53.050 -0.024 0.000 0.856 182 N CB -0.251 38.227 38.487 -0.014 0.000 0.993 182 N HN 0.314 nan 8.380 nan 0.000 0.426 183 A N 1.196 123.966 122.820 -0.084 0.000 1.898 183 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 183 A C 2.376 179.877 177.584 -0.138 0.000 1.181 183 A CA 0.847 52.819 52.037 -0.108 0.000 0.620 183 A CB -0.695 18.215 19.000 -0.149 0.000 0.819 183 A HN 0.205 nan 8.150 nan 0.000 0.442 184 L N -0.805 120.289 121.223 -0.214 0.000 2.046 184 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 184 L C 2.785 179.671 176.870 0.027 0.000 1.077 184 L CA 1.756 56.417 54.840 -0.299 0.000 0.747 184 L CB -0.989 40.804 42.059 -0.444 0.000 0.896 184 L HN 0.340 nan 8.230 nan 0.000 0.432 185 T N -0.028 114.552 114.554 0.043 0.000 2.720 185 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 185 T C 1.978 176.728 174.700 0.083 0.000 1.037 185 T CA 1.452 63.608 62.100 0.092 0.000 1.144 185 T CB -0.191 68.713 68.868 0.060 0.000 0.864 185 T HN 0.461 nan 8.240 nan 0.000 0.444 186 A N 0.757 123.604 122.820 0.044 0.000 1.930 186 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 186 A C 2.251 179.873 177.584 0.064 0.000 1.175 186 A CA 1.029 53.091 52.037 0.041 0.000 0.627 186 A CB -0.678 18.331 19.000 0.015 0.000 0.815 186 A HN 0.528 nan 8.150 nan 0.000 0.443 187 I N -0.409 120.209 120.570 0.080 0.000 2.226 187 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 187 I C 2.661 178.899 176.117 0.202 0.000 1.100 187 I CA 1.354 62.735 61.300 0.136 0.000 1.374 187 I CB -0.283 37.802 38.000 0.141 0.000 1.057 187 I HN 0.202 nan 8.210 nan 0.000 0.413 188 S N 0.551 116.414 115.700 0.271 0.000 2.387 188 S HA -0.209 4.261 4.470 -0.001 0.000 0.230 188 S C 1.951 176.602 174.600 0.085 0.000 1.035 188 S CA 1.385 59.691 58.200 0.177 0.000 1.014 188 S CB -0.198 63.110 63.200 0.179 0.000 0.836 188 S HN 0.387 nan 8.310 nan 0.000 0.466 189 K N 0.890 121.339 120.400 0.082 0.000 2.097 189 K HA -0.007 4.313 4.320 -0.001 0.000 0.205 189 K C 2.086 178.714 176.600 0.047 0.000 1.050 189 K CA 0.869 57.188 56.287 0.054 0.000 0.938 189 K CB -0.081 32.449 32.500 0.049 0.000 0.718 189 K HN 0.305 nan 8.250 nan 0.000 0.442 190 K N 0.854 121.287 120.400 0.055 0.000 2.103 190 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 190 K C 2.121 178.748 176.600 0.045 0.000 1.052 190 K CA 1.195 57.510 56.287 0.047 0.000 0.945 190 K CB -0.031 32.498 32.500 0.048 0.000 0.722 190 K HN 0.308 nan 8.250 nan 0.000 0.443 191 I N -3.115 117.486 120.570 0.052 0.000 3.860 191 I HA 0.290 4.459 4.170 -0.001 0.000 0.319 191 I C 0.699 176.823 176.117 0.013 0.000 1.279 191 I CA 0.199 61.522 61.300 0.038 0.000 1.220 191 I CB 0.185 38.217 38.000 0.053 0.000 1.027 191 I HN 0.125 nan 8.210 nan 0.000 0.428 192 G N 1.794 110.600 108.800 0.010 0.000 2.295 192 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.287 192 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.287 192 G C -0.140 174.735 174.900 -0.042 0.000 1.055 192 G CA 0.212 45.308 45.100 -0.006 0.000 0.922 192 G HN 0.644 nan 8.290 nan 0.000 0.503 193 C N 0.159 119.411 119.300 -0.079 0.000 2.642 193 C HA 0.658 5.118 4.460 -0.001 0.000 0.344 193 C C 0.901 175.750 174.990 -0.234 0.000 1.110 193 C CA -0.741 58.173 59.018 -0.173 0.000 1.298 193 C CB 0.988 28.596 27.740 -0.221 0.000 1.827 193 C HN 0.386 nan 8.230 nan 0.000 0.467 194 N N 2.326 120.897 118.700 -0.215 0.000 2.336 194 N HA 0.186 4.925 4.740 -0.001 0.000 0.189 194 N C 0.414 175.812 175.510 -0.186 0.000 1.113 194 N CA 0.501 53.468 53.050 -0.138 0.000 0.858 194 N CB 0.874 39.337 38.487 -0.040 0.000 0.970 194 N HN 0.899 nan 8.380 nan 0.000 0.471 195 G N -0.107 108.463 108.800 -0.383 0.000 2.591 195 G HA2 0.609 4.568 3.960 -0.001 0.000 0.306 195 G HA3 0.609 4.568 3.960 -0.001 0.000 0.306 195 G C -1.436 173.169 174.900 -0.491 0.000 1.334 195 G CA -0.424 44.516 45.100 -0.265 0.000 0.981 195 G HN -0.067 nan 8.290 nan 0.000 0.491 196 F N 0.825 120.860 119.950 0.142 0.000 2.482 196 F HA 0.568 5.094 4.527 -0.001 0.000 0.331 196 F C -0.611 175.363 175.800 0.290 0.000 1.115 196 F CA -1.002 57.111 58.000 0.188 0.000 0.955 196 F CB 2.528 41.635 39.000 0.177 0.000 1.136 196 F HN 0.347 nan 8.300 nan 0.000 0.452 197 F N 6.133 126.209 119.950 0.210 0.000 2.550 197 F HA 0.469 4.995 4.527 -0.001 0.000 0.348 197 F C -2.588 173.342 175.800 0.216 0.000 1.219 197 F CA -3.306 54.783 58.000 0.148 0.000 1.203 197 F CB 0.636 39.660 39.000 0.038 0.000 1.436 197 F HN 0.128 nan 8.300 nan 0.000 0.541 198 P HA 0.177 nan 4.420 nan 0.000 0.267 198 P C -1.022 176.037 177.300 -0.401 0.000 1.205 198 P CA 0.450 63.448 63.100 -0.170 0.000 0.765 198 P CB 0.566 32.248 31.700 -0.031 0.000 0.828 199 F N 0.497 120.162 119.950 -0.474 0.000 2.662 199 F HA 0.698 5.224 4.527 -0.001 0.000 0.312 199 F C -0.998 174.674 175.800 -0.213 0.000 1.113 199 F CA -1.177 56.550 58.000 -0.454 0.000 0.951 199 F CB 1.689 40.348 39.000 -0.567 0.000 1.344 199 F HN 0.415 nan 8.300 nan 0.000 0.462 200 Q N 1.530 121.304 119.800 -0.042 0.000 2.501 200 Q HA 0.732 5.072 4.340 -0.001 0.000 0.288 200 Q C -1.940 174.133 176.000 0.122 0.000 1.051 200 Q CA -1.091 54.685 55.803 -0.046 0.000 0.788 200 Q CB 3.136 31.828 28.738 -0.076 0.000 1.469 200 Q HN 0.822 nan 8.270 nan 0.000 0.416 201 I N 1.357 121.991 120.570 0.107 0.000 2.378 201 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 201 I C -0.124 176.040 176.117 0.078 0.000 0.992 201 I CA -0.915 60.465 61.300 0.134 0.000 1.154 201 I CB 1.595 39.691 38.000 0.160 0.000 1.315 201 I HN 0.426 nan 8.210 nan 0.000 0.448 202 R N 6.273 126.817 120.500 0.074 0.000 2.449 202 R HA 0.190 4.530 4.340 -0.001 0.000 0.296 202 R C -2.317 174.009 176.300 0.044 0.000 1.047 202 R CA -1.548 54.577 56.100 0.042 0.000 1.018 202 R CB -0.220 30.099 30.300 0.033 0.000 0.962 202 R HN 0.245 nan 8.270 nan 0.000 0.428 203 P HA -0.094 nan 4.420 nan 0.000 0.260 203 P C 0.657 177.976 177.300 0.031 0.000 1.172 203 P CA 1.053 64.170 63.100 0.029 0.000 0.760 203 P CB 0.495 32.205 31.700 0.017 0.000 0.773 204 G N 1.941 110.763 108.800 0.036 0.000 2.162 204 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 204 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 204 G C -0.043 174.882 174.900 0.042 0.000 0.976 204 G CA 0.093 45.214 45.100 0.035 0.000 0.655 204 G HN 0.565 nan 8.290 nan 0.000 0.533 205 K N -0.571 119.861 120.400 0.053 0.000 2.435 205 K HA 0.410 4.730 4.320 -0.001 0.000 0.251 205 K C -0.800 175.847 176.600 0.079 0.000 0.954 205 K CA -1.090 55.234 56.287 0.062 0.000 0.820 205 K CB 0.988 33.525 32.500 0.061 0.000 1.292 205 K HN -0.017 nan 8.250 nan 0.000 0.436 206 N N 2.765 121.513 118.700 0.080 0.000 3.245 206 N HA 0.067 4.806 4.740 -0.001 0.000 0.296 206 N C -1.198 174.370 175.510 0.097 0.000 1.254 206 N CA 0.235 53.339 53.050 0.090 0.000 1.190 206 N CB 0.181 38.716 38.487 0.080 0.000 1.460 206 N HN 0.548 nan 8.380 nan 0.000 0.538 207 E N -0.280 119.990 120.200 0.116 0.000 2.335 207 E HA 0.339 4.688 4.350 -0.001 0.000 0.280 207 E C -1.230 175.469 176.600 0.166 0.000 0.918 207 E CA -0.624 55.865 56.400 0.148 0.000 0.765 207 E CB 1.364 31.157 29.700 0.155 0.000 1.218 207 E HN 0.294 nan 8.360 nan 0.000 0.425 208 T N 0.203 114.881 114.554 0.207 0.000 2.906 208 T HA 0.583 4.933 4.350 -0.001 0.000 0.295 208 T C -1.015 173.812 174.700 0.212 0.000 1.075 208 T CA -0.970 61.248 62.100 0.197 0.000 1.005 208 T CB 1.713 70.698 68.868 0.194 0.000 1.136 208 T HN 0.256 nan 8.240 nan 0.000 0.498 209 D N 0.042 120.526 120.400 0.140 0.000 2.649 209 D HA 0.599 5.239 4.640 -0.001 0.000 0.249 209 D C -0.414 175.896 176.300 0.017 0.000 1.112 209 D CA -0.451 53.603 54.000 0.089 0.000 0.850 209 D CB 2.236 43.052 40.800 0.027 0.000 1.399 209 D HN 0.962 nan 8.370 nan 0.000 0.503 210 G N 1.059 109.837 108.800 -0.036 0.000 2.694 210 G HA2 0.718 4.678 3.960 -0.001 0.000 0.290 210 G HA3 0.718 4.678 3.960 -0.001 0.000 0.290 210 G C -0.781 174.008 174.900 -0.185 0.000 1.386 210 G CA -0.580 44.339 45.100 -0.301 0.000 0.872 210 G HN 0.317 nan 8.290 nan 0.000 0.475 214 S N 0.947 116.842 115.700 0.324 0.000 2.472 214 S HA 0.288 4.757 4.470 -0.001 0.000 0.191 214 S C -2.415 172.304 174.600 0.199 0.000 1.244 214 S CA -0.935 57.408 58.200 0.240 0.000 1.227 214 S CB 0.772 64.050 63.200 0.129 0.000 1.381 214 S HN 0.341 nan 8.310 nan 0.000 0.394 215 P HA -0.034 nan 4.420 nan 0.000 0.222 215 P C 1.596 178.970 177.300 0.123 0.000 1.147 215 P CA 1.294 64.484 63.100 0.150 0.000 0.790 215 P CB -0.064 31.709 31.700 0.122 0.000 0.780 216 A N 0.767 123.670 122.820 0.137 0.000 2.024 216 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 216 A C 1.954 179.590 177.584 0.087 0.000 1.164 216 A CA 1.510 53.611 52.037 0.107 0.000 0.643 216 A CB -1.395 17.673 19.000 0.113 0.000 0.806 216 A HN 0.425 nan 8.150 nan 0.000 0.451 217 I N -5.391 115.234 120.570 0.092 0.000 3.889 217 I HA 0.572 4.742 4.170 -0.001 0.000 0.332 217 I C 0.976 177.144 176.117 0.085 0.000 1.493 217 I CA 0.333 61.683 61.300 0.083 0.000 1.158 217 I CB -0.045 38.006 38.000 0.085 0.000 1.117 217 I HN 0.248 nan 8.210 nan 0.000 0.411 218 G N 2.205 111.056 108.800 0.086 0.000 2.143 218 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.248 218 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.248 218 G C 0.012 174.966 174.900 0.090 0.000 0.991 218 G CA 0.203 45.353 45.100 0.083 0.000 0.689 218 G HN 0.439 nan 8.290 nan 0.000 0.522 219 I N 1.393 122.023 120.570 0.101 0.000 2.371 219 I HA 0.231 4.401 4.170 -0.001 0.000 0.282 219 I C 1.770 177.964 176.117 0.127 0.000 1.031 219 I CA -0.673 60.689 61.300 0.102 0.000 1.180 219 I CB 1.013 39.069 38.000 0.093 0.000 1.336 219 I HN -0.109 nan 8.210 nan 0.000 0.467 220 V N 4.780 124.772 119.914 0.131 0.000 2.255 220 V HA -0.157 3.962 4.120 -0.001 0.000 0.247 220 V C 1.000 177.234 176.094 0.233 0.000 1.051 220 V CA 1.740 64.149 62.300 0.181 0.000 1.018 220 V CB -0.213 31.704 31.823 0.157 0.000 0.641 220 V HN 0.812 nan 8.190 nan 0.000 0.445 221 E N -0.499 119.777 120.200 0.126 0.000 2.304 221 E HA 0.299 4.648 4.350 -0.001 0.000 0.277 221 E C -1.673 174.913 176.600 -0.024 0.000 0.898 221 E CA -0.585 55.815 56.400 -0.000 0.000 0.764 221 E CB 1.836 31.497 29.700 -0.066 0.000 1.216 221 E HN 0.320 nan 8.360 nan 0.000 0.419 222 D N 4.615 124.979 120.400 -0.060 0.000 2.225 222 D HA 0.253 4.893 4.640 -0.001 0.000 0.248 222 D C -1.785 174.467 176.300 -0.080 0.000 1.096 222 D CA -2.153 51.812 54.000 -0.058 0.000 0.863 222 D CB 1.774 42.542 40.800 -0.053 0.000 1.156 222 D HN 0.178 nan 8.370 nan 0.000 0.450 223 P HA -0.065 nan 4.420 nan 0.000 0.214 223 P C -0.586 176.679 177.300 -0.058 0.000 1.163 223 P CA 0.705 63.775 63.100 -0.050 0.000 0.883 223 P CB 0.303 31.987 31.700 -0.026 0.000 0.788 224 V N -1.453 118.404 119.914 -0.094 0.000 2.577 224 V HA 0.258 4.378 4.120 -0.001 0.000 0.294 224 V C -0.705 175.286 176.094 -0.172 0.000 1.052 224 V CA -0.507 61.712 62.300 -0.136 0.000 0.891 224 V CB 1.689 33.453 31.823 -0.098 0.000 1.017 224 V HN -0.165 nan 8.190 nan 0.000 0.436 225 T N 3.131 117.552 114.554 -0.221 0.000 2.842 225 T HA 0.383 4.733 4.350 -0.001 0.000 0.308 225 T C 1.268 175.796 174.700 -0.287 0.000 1.041 225 T CA 0.207 62.187 62.100 -0.200 0.000 0.964 225 T CB 1.629 70.364 68.868 -0.221 0.000 0.972 225 T HN 0.847 nan 8.240 nan 0.000 0.460 226 G N 2.440 111.137 108.800 -0.173 0.000 2.422 226 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.218 226 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.218 226 G C 1.178 175.958 174.900 -0.199 0.000 1.146 226 G CA 0.420 45.415 45.100 -0.175 0.000 0.769 226 G HN 0.666 nan 8.290 nan 0.000 0.547 227 N N 0.221 118.817 118.700 -0.174 0.000 2.461 227 N HA 0.295 5.035 4.740 -0.001 0.000 0.188 227 N C 1.898 177.227 175.510 -0.301 0.000 1.134 227 N CA 0.270 53.211 53.050 -0.183 0.000 0.878 227 N CB 0.181 38.618 38.487 -0.083 0.000 0.972 227 N HN 0.374 nan 8.380 nan 0.000 0.456 228 A N 0.332 122.866 122.820 -0.475 0.000 1.984 228 A HA 0.125 4.445 4.320 -0.001 0.000 0.203 228 A C 1.854 178.896 177.584 -0.902 0.000 1.292 228 A CA 0.254 51.788 52.037 -0.838 0.000 0.782 228 A CB 0.044 18.238 19.000 -1.343 0.000 0.924 228 A HN 0.150 nan 8.150 nan 0.000 0.475 229 N N 0.645 118.923 118.700 -0.704 0.000 2.188 229 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 229 N C 1.862 177.215 175.510 -0.262 0.000 1.018 229 N CA 1.293 54.090 53.050 -0.421 0.000 0.858 229 N CB -0.277 38.023 38.487 -0.311 0.000 0.989 229 N HN 0.459 nan 8.380 nan 0.000 0.426 230 G N 2.530 111.190 108.800 -0.234 0.000 2.480 230 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.216 230 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.216 230 G C -1.583 173.252 174.900 -0.108 0.000 1.200 230 G CA 0.388 45.401 45.100 -0.144 0.000 0.782 230 G HN 0.320 nan 8.290 nan 0.000 0.554 234 A N 0.144 123.073 122.820 0.182 0.000 1.902 234 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 234 A C 2.034 179.892 177.584 0.455 0.000 1.181 234 A CA 1.967 54.173 52.037 0.281 0.000 0.623 234 A CB -0.809 18.345 19.000 0.256 0.000 0.818 234 A HN 0.687 nan 8.150 nan 0.000 0.443 235 W N 0.593 122.101 121.300 0.347 0.000 2.358 235 W HA -0.151 4.508 4.660 -0.001 0.000 0.303 235 W C 1.715 178.361 176.519 0.211 0.000 1.208 235 W CA 1.866 59.411 57.345 0.333 0.000 1.274 235 W CB -0.202 29.501 29.460 0.406 0.000 1.138 235 W HN 0.270 nan 8.180 nan 0.000 0.515 236 L N -0.467 121.053 121.223 0.496 0.000 2.083 236 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 236 L C 2.194 179.135 176.870 0.118 0.000 1.083 236 L CA 1.099 56.138 54.840 0.332 0.000 0.752 236 L CB -1.163 41.094 42.059 0.330 0.000 0.899 236 L HN -0.116 nan 8.230 nan 0.000 0.433 237 V N -0.983 118.982 119.914 0.085 0.000 2.323 237 V HA -0.285 3.835 4.120 -0.001 0.000 0.244 237 V C 2.453 178.505 176.094 -0.070 0.000 1.041 237 V CA 1.904 64.210 62.300 0.010 0.000 1.025 237 V CB -0.672 31.135 31.823 -0.026 0.000 0.656 237 V HN 0.467 nan 8.190 nan 0.000 0.451 238 H N 0.033 118.926 119.070 -0.296 0.000 2.387 238 H HA -0.159 4.397 4.556 -0.001 0.000 0.299 238 H C 1.978 176.860 175.328 -0.742 0.000 1.099 238 H CA 1.959 57.644 56.048 -0.606 0.000 1.315 238 H CB -0.087 28.973 29.762 -1.169 0.000 1.380 238 H HN 0.498 nan 8.280 nan 0.000 0.513 239 H N 0.204 118.912 119.070 -0.604 0.000 2.517 239 H HA 0.161 4.716 4.556 -0.001 0.000 0.282 239 H C 0.217 175.328 175.328 -0.362 0.000 1.023 239 H CA 0.302 55.967 56.048 -0.638 0.000 1.169 239 H CB -0.051 29.136 29.762 -0.958 0.000 1.454 239 H HN 0.420 nan 8.280 nan 0.000 0.556 240 N N 0.846 119.456 118.700 -0.149 0.000 2.725 240 N HA -0.154 4.585 4.740 -0.001 0.000 0.251 240 N C 1.096 176.599 175.510 -0.011 0.000 1.031 240 N CA 0.578 53.600 53.050 -0.046 0.000 0.720 240 N CB -1.202 37.243 38.487 -0.070 0.000 0.930 240 N HN 0.166 nan 8.380 nan 0.000 0.543 241 V N -0.756 119.174 119.914 0.026 0.000 2.426 241 V HA 0.046 4.165 4.120 -0.001 0.000 0.242 241 V C 1.360 177.516 176.094 0.103 0.000 1.036 241 V CA 1.245 63.591 62.300 0.078 0.000 1.044 241 V CB 0.156 32.083 31.823 0.172 0.000 0.688 241 V HN 0.260 nan 8.190 nan 0.000 0.462 242 L N 1.856 123.159 121.223 0.135 0.000 2.334 242 L HA 0.477 4.817 4.340 -0.001 0.000 0.276 242 L C -2.376 174.574 176.870 0.132 0.000 1.014 242 L CA -1.834 53.086 54.840 0.133 0.000 0.815 242 L CB 1.772 43.927 42.059 0.159 0.000 1.268 242 L HN 0.102 nan 8.230 nan 0.000 0.428 243 P HA 0.254 nan 4.420 nan 0.000 0.272 243 P C -1.457 175.864 177.300 0.034 0.000 1.223 243 P CA 0.011 63.082 63.100 -0.048 0.000 0.784 243 P CB 0.694 32.367 31.700 -0.045 0.000 0.923 244 H N -2.549 116.532 119.070 0.018 0.000 2.981 244 H HA 0.301 4.856 4.556 -0.001 0.000 0.327 244 H C 0.276 175.612 175.328 0.013 0.000 1.342 244 H CA -0.820 55.239 56.048 0.019 0.000 1.123 244 H CB -0.331 29.445 29.762 0.022 0.000 1.851 244 H HN 0.193 nan 8.280 nan 0.000 0.531 245 D N -0.234 120.263 120.400 0.162 0.000 2.182 245 D HA 0.008 4.647 4.640 -0.001 0.000 0.201 245 D C 1.635 178.032 176.300 0.161 0.000 0.986 245 D CA 1.665 55.729 54.000 0.106 0.000 0.847 245 D CB -0.446 40.404 40.800 0.083 0.000 0.942 245 D HN 1.159 nan 8.370 nan 0.000 0.467 246 G N -0.091 108.964 108.800 0.425 0.000 2.211 246 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.201 246 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.201 246 G C 1.029 176.017 174.900 0.147 0.000 0.997 246 G CA 0.343 45.662 45.100 0.365 0.000 0.652 246 G HN 0.451 nan 8.290 nan 0.000 0.500 247 N N -0.397 118.359 118.700 0.094 0.000 2.428 247 N HA 0.333 5.072 4.740 -0.001 0.000 0.181 247 N C 0.480 175.982 175.510 -0.014 0.000 1.028 247 N CA 1.527 54.595 53.050 0.030 0.000 0.877 247 N CB 0.575 39.082 38.487 0.032 0.000 1.064 247 N HN 0.406 nan 8.380 nan 0.000 0.434 248 V N 0.907 120.814 119.914 -0.011 0.000 2.925 248 V HA 0.488 4.608 4.120 -0.001 0.000 0.311 248 V C -1.363 174.709 176.094 -0.037 0.000 1.104 248 V CA -0.988 61.291 62.300 -0.034 0.000 0.954 248 V CB 2.301 34.121 31.823 -0.004 0.000 1.022 248 V HN 0.094 nan 8.190 nan 0.000 0.427 249 L N 3.872 125.059 121.223 -0.059 0.000 2.356 249 L HA 0.686 5.026 4.340 -0.001 0.000 0.277 249 L C -0.394 176.480 176.870 0.008 0.000 0.996 249 L CA -0.102 54.731 54.840 -0.012 0.000 0.822 249 L CB 1.570 43.603 42.059 -0.042 0.000 1.256 249 L HN 0.621 nan 8.230 nan 0.000 0.413 250 R N 3.919 124.436 120.500 0.029 0.000 2.343 250 R HA 0.762 5.102 4.340 -0.001 0.000 0.320 250 R C -1.597 174.724 176.300 0.035 0.000 0.956 250 R CA -0.657 55.457 56.100 0.024 0.000 0.836 250 R CB 1.873 32.187 30.300 0.023 0.000 1.151 250 R HN 0.531 nan 8.270 nan 0.000 0.450 251 V N 3.750 123.680 119.914 0.026 0.000 2.540 251 V HA 0.291 4.410 4.120 -0.001 0.000 0.302 251 V C -0.283 175.815 176.094 0.006 0.000 1.035 251 V CA -0.927 61.394 62.300 0.035 0.000 0.873 251 V CB 1.952 33.802 31.823 0.045 0.000 0.992 251 V HN 0.601 nan 8.190 nan 0.000 0.428 252 K N 3.131 123.538 120.400 0.012 0.000 2.263 252 K HA 0.535 4.855 4.320 -0.001 0.000 0.282 252 K C 0.334 176.888 176.600 -0.076 0.000 1.089 252 K CA -0.188 56.067 56.287 -0.053 0.000 0.907 252 K CB 0.699 33.184 32.500 -0.025 0.000 1.148 252 K HN 0.945 nan 8.250 nan 0.000 0.470 253 G N 3.678 112.395 108.800 -0.138 0.000 2.356 253 G HA2 0.223 4.183 3.960 -0.001 0.000 0.298 253 G HA3 0.223 4.183 3.960 -0.001 0.000 0.298 253 G C -0.868 173.891 174.900 -0.235 0.000 1.145 253 G CA -0.423 44.623 45.100 -0.091 0.000 0.850 253 G HN 0.684 nan 8.290 nan 0.000 0.487 254 H N 0.639 119.716 119.070 0.012 0.000 2.524 254 H HA 0.535 5.090 4.556 -0.001 0.000 0.353 254 H C -0.700 174.635 175.328 0.011 0.000 1.136 254 H CA -0.396 55.654 56.048 0.005 0.000 1.193 254 H CB 2.572 32.343 29.762 0.014 0.000 1.558 254 H HN 0.545 nan 8.280 nan 0.000 0.515 255 Q N 0.107 119.971 119.800 0.106 0.000 2.426 255 Q HA 0.402 4.742 4.340 -0.001 0.000 0.278 255 Q C -0.161 175.862 176.000 0.037 0.000 1.007 255 Q CA 0.039 55.879 55.803 0.060 0.000 0.850 255 Q CB 2.067 30.830 28.738 0.043 0.000 1.427 255 Q HN 0.985 nan 8.270 nan 0.000 0.391 256 G N 2.301 111.110 108.800 0.015 0.000 2.179 256 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 256 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 256 G C 0.633 175.548 174.900 0.025 0.000 0.990 256 G CA 0.470 45.576 45.100 0.010 0.000 0.646 256 G HN 0.639 nan 8.290 nan 0.000 0.517 257 R N 0.795 121.314 120.500 0.031 0.000 2.083 257 R HA 0.077 4.417 4.340 -0.001 0.000 0.237 257 R C 2.909 179.225 176.300 0.028 0.000 1.137 257 R CA 2.480 58.599 56.100 0.032 0.000 0.951 257 R CB -0.433 29.881 30.300 0.024 0.000 0.851 257 R HN 0.757 nan 8.270 nan 0.000 0.434 258 A N 0.447 123.281 122.820 0.023 0.000 2.067 258 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 258 A C 1.977 179.583 177.584 0.037 0.000 1.158 258 A CA 0.856 52.912 52.037 0.032 0.000 0.661 258 A CB -0.226 18.800 19.000 0.043 0.000 0.801 258 A HN 0.358 nan 8.150 nan 0.000 0.452 259 L N -1.074 120.168 121.223 0.030 0.000 2.599 259 L HA 0.156 4.495 4.340 -0.001 0.000 0.230 259 L C 1.588 178.485 176.870 0.045 0.000 1.141 259 L CA 0.482 55.344 54.840 0.037 0.000 0.877 259 L CB -0.221 41.854 42.059 0.027 0.000 1.009 259 L HN 0.545 nan 8.230 nan 0.000 0.447 260 G N 1.313 110.140 108.800 0.045 0.000 2.221 260 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.265 260 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.265 260 G C 0.411 175.352 174.900 0.069 0.000 1.041 260 G CA -0.002 45.130 45.100 0.053 0.000 0.807 260 G HN 0.468 nan 8.290 nan 0.000 0.502 261 R N 0.236 120.774 120.500 0.064 0.000 2.701 261 R HA 0.194 4.534 4.340 -0.001 0.000 0.281 261 R C -0.876 175.464 176.300 0.067 0.000 1.367 261 R CA -0.679 55.466 56.100 0.075 0.000 1.510 261 R CB 0.423 30.764 30.300 0.068 0.000 1.306 261 R HN 0.341 nan 8.270 nan 0.000 0.682 262 D N 0.596 121.040 120.400 0.073 0.000 2.458 262 D HA 0.246 4.885 4.640 -0.001 0.000 0.243 262 D C 0.762 177.113 176.300 0.085 0.000 1.146 262 D CA 0.963 55.010 54.000 0.079 0.000 0.877 262 D CB 1.102 41.953 40.800 0.086 0.000 1.176 262 D HN 0.389 nan 8.370 nan 0.000 0.461 266 E N 6.319 126.490 120.200 -0.048 0.000 2.259 266 E HA 0.487 4.837 4.350 -0.001 0.000 0.281 266 E C -1.377 175.204 176.600 -0.031 0.000 1.037 266 E CA -0.473 55.906 56.400 -0.034 0.000 0.854 266 E CB 1.290 30.991 29.700 0.002 0.000 1.051 266 E HN 0.427 nan 8.360 nan 0.000 0.409 267 V N 4.472 124.364 119.914 -0.037 0.000 2.384 267 V HA 0.290 4.410 4.120 -0.001 0.000 0.287 267 V C -0.201 175.885 176.094 -0.014 0.000 1.020 267 V CA -0.657 61.623 62.300 -0.033 0.000 0.850 267 V CB 1.771 33.566 31.823 -0.046 0.000 0.987 267 V HN 0.701 nan 8.190 nan 0.000 0.436 268 T N 4.519 119.066 114.554 -0.012 0.000 2.786 268 T HA 0.594 4.943 4.350 -0.001 0.000 0.283 268 T C -0.427 174.265 174.700 -0.012 0.000 0.992 268 T CA -0.416 61.679 62.100 -0.008 0.000 0.954 268 T CB 1.573 70.437 68.868 -0.006 0.000 0.934 268 T HN 0.344 nan 8.240 nan 0.000 0.440 269 V N 4.042 123.948 119.914 -0.014 0.000 2.378 269 V HA 0.494 4.614 4.120 -0.001 0.000 0.288 269 V C 0.687 176.760 176.094 -0.035 0.000 1.016 269 V CA -1.039 61.249 62.300 -0.019 0.000 0.840 269 V CB 1.493 33.308 31.823 -0.013 0.000 0.994 269 V HN 1.071 nan 8.190 nan 0.000 0.431 270 T N 3.296 117.835 114.554 -0.026 0.000 2.909 270 T HA 0.788 5.137 4.350 -0.001 0.000 0.289 270 T C -0.459 174.218 174.700 -0.038 0.000 1.005 270 T CA -0.421 61.662 62.100 -0.028 0.000 1.084 270 T CB 1.246 70.106 68.868 -0.013 0.000 0.975 270 T HN 0.381 nan 8.240 nan 0.000 0.509 271 I N 1.615 122.157 120.570 -0.048 0.000 2.498 271 I HA 0.536 4.706 4.170 -0.001 0.000 0.290 271 I C 0.092 176.199 176.117 -0.016 0.000 1.032 271 I CA -0.928 60.338 61.300 -0.058 0.000 1.073 271 I CB 2.163 40.077 38.000 -0.144 0.000 1.251 271 I HN 0.585 nan 8.210 nan 0.000 0.426 272 R N 4.254 124.753 120.500 -0.001 0.000 2.575 272 R HA 0.337 4.676 4.340 -0.001 0.000 0.293 272 R C -1.041 175.270 176.300 0.018 0.000 0.983 272 R CA -0.449 55.658 56.100 0.011 0.000 0.887 272 R CB 1.249 31.556 30.300 0.012 0.000 1.184 272 R HN 0.717 nan 8.270 nan 0.000 0.445 273 D N 2.491 122.904 120.400 0.022 0.000 2.708 273 D HA -0.233 4.406 4.640 -0.001 0.000 0.236 273 D C -0.271 176.044 176.300 0.026 0.000 1.146 273 D CA 1.428 55.442 54.000 0.022 0.000 0.662 273 D CB -0.848 39.962 40.800 0.018 0.000 1.059 273 D HN 0.842 nan 8.370 nan 0.000 0.428 274 N N -1.240 117.484 118.700 0.039 0.000 2.753 274 N HA -0.226 4.514 4.740 -0.001 0.000 0.251 274 N C -1.024 174.499 175.510 0.022 0.000 1.097 274 N CA 1.331 54.413 53.050 0.053 0.000 0.786 274 N CB -0.075 38.437 38.487 0.042 0.000 1.137 274 N HN 0.433 nan 8.380 nan 0.000 0.566 275 Q N -0.313 119.499 119.800 0.021 0.000 2.387 275 Q HA 0.524 4.864 4.340 -0.001 0.000 0.273 275 Q C -2.557 173.460 176.000 0.030 0.000 1.089 275 Q CA -1.613 54.216 55.803 0.044 0.000 0.824 275 Q CB 1.620 30.399 28.738 0.070 0.000 1.367 275 Q HN 0.156 nan 8.270 nan 0.000 0.443 276 P HA 0.056 nan 4.420 nan 0.000 0.276 276 P C -0.015 177.310 177.300 0.042 0.000 1.243 276 P CA 0.333 63.464 63.100 0.052 0.000 0.768 276 P CB 1.318 33.092 31.700 0.123 0.000 0.856 277 E N 3.627 123.837 120.200 0.016 0.000 2.152 277 E HA 0.043 4.393 4.350 -0.001 0.000 0.195 277 E C 0.112 176.715 176.600 0.006 0.000 0.934 277 E CA 0.259 56.667 56.400 0.012 0.000 0.869 277 E CB 0.367 30.072 29.700 0.008 0.000 0.842 277 E HN 0.329 nan 8.360 nan 0.000 0.472 278 K N 0.745 121.146 120.400 0.002 0.000 2.443 278 K HA 0.405 4.725 4.320 -0.001 0.000 0.252 278 K C -1.801 174.795 176.600 -0.006 0.000 0.933 278 K CA -0.667 55.619 56.287 -0.001 0.000 0.792 278 K CB 2.340 34.841 32.500 0.001 0.000 1.185 278 K HN -0.051 nan 8.250 nan 0.000 0.425 279 V N 3.040 122.948 119.914 -0.010 0.000 2.487 279 V HA 0.450 4.569 4.120 -0.001 0.000 0.298 279 V C -0.690 175.391 176.094 -0.022 0.000 1.028 279 V CA -0.628 61.662 62.300 -0.017 0.000 0.860 279 V CB 1.846 33.655 31.823 -0.024 0.000 0.991 279 V HN 0.899 nan 8.190 nan 0.000 0.427 280 T N 6.088 120.628 114.554 -0.024 0.000 2.841 280 T HA 0.707 5.056 4.350 -0.001 0.000 0.283 280 T C -0.385 174.303 174.700 -0.021 0.000 1.000 280 T CA -0.246 61.838 62.100 -0.027 0.000 0.977 280 T CB 1.333 70.183 68.868 -0.030 0.000 0.979 280 T HN 0.652 nan 8.240 nan 0.000 0.446 281 I N -0.278 120.285 120.570 -0.011 0.000 2.603 281 I HA 0.902 5.072 4.170 -0.001 0.000 0.300 281 I C -0.387 175.771 176.117 0.069 0.000 1.017 281 I CA -0.574 60.736 61.300 0.016 0.000 1.098 281 I CB 2.172 40.180 38.000 0.013 0.000 1.279 281 I HN 0.386 nan 8.210 nan 0.000 0.437 282 S N 2.296 118.062 115.700 0.112 0.000 2.549 282 S HA 0.959 5.428 4.470 -0.001 0.000 0.280 282 S C -0.321 174.427 174.600 0.247 0.000 1.109 282 S CA -0.595 57.684 58.200 0.131 0.000 0.905 282 S CB 1.993 65.237 63.200 0.073 0.000 1.081 282 S HN 1.200 nan 8.310 nan 0.000 0.477 283 G N 0.174 109.087 108.800 0.188 0.000 2.559 283 G HA2 0.608 4.567 3.960 -0.001 0.000 0.291 283 G HA3 0.608 4.567 3.960 -0.001 0.000 0.291 283 G C -1.037 173.877 174.900 0.025 0.000 1.424 283 G CA -0.365 44.850 45.100 0.191 0.000 0.786 283 G HN 0.664 nan 8.290 nan 0.000 0.485 284 T N -1.547 113.009 114.554 0.004 0.000 2.844 284 T HA 0.899 5.249 4.350 -0.001 0.000 0.274 284 T C -0.034 174.502 174.700 -0.273 0.000 0.991 284 T CA 0.550 62.618 62.100 -0.054 0.000 0.983 284 T CB 1.404 70.296 68.868 0.039 0.000 1.310 284 T HN 1.978 nan 8.240 nan 0.000 0.596 285 A N -0.100 122.398 122.820 -0.536 0.000 2.581 285 A HA 0.760 5.080 4.320 -0.001 0.000 0.290 285 A C -1.494 175.631 177.584 -0.765 0.000 1.119 285 A CA -0.521 51.080 52.037 -0.727 0.000 0.670 285 A CB 1.338 19.776 19.000 -0.937 0.000 1.280 285 A HN 1.141 nan 8.150 nan 0.000 0.425 286 V N 0.813 120.447 119.914 -0.467 0.000 2.733 286 V HA 0.607 4.727 4.120 -0.001 0.000 0.306 286 V C -1.429 174.598 176.094 -0.111 0.000 1.084 286 V CA -0.554 61.616 62.300 -0.217 0.000 0.905 286 V CB 1.516 33.268 31.823 -0.117 0.000 1.010 286 V HN 0.763 nan 8.190 nan 0.000 0.424 287 I N 7.267 127.867 120.570 0.050 0.000 2.352 287 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 287 I C 1.055 177.187 176.117 0.024 0.000 1.036 287 I CA -0.112 61.247 61.300 0.099 0.000 1.336 287 I CB 1.523 39.692 38.000 0.283 0.000 1.407 287 I HN 0.622 nan 8.210 nan 0.000 0.497 288 L N 6.893 128.063 121.223 -0.089 0.000 2.127 288 L HA 0.124 4.464 4.340 -0.001 0.000 0.203 288 L C 0.055 176.968 176.870 0.073 0.000 1.080 288 L CA 0.942 55.715 54.840 -0.112 0.000 0.768 288 L CB -0.176 41.720 42.059 -0.271 0.000 0.924 288 L HN 0.598 nan 8.230 nan 0.000 0.444 289 F N -2.151 117.797 119.950 -0.003 0.000 2.770 289 F HA 0.522 5.048 4.527 -0.001 0.000 0.313 289 F C -0.730 175.026 175.800 -0.073 0.000 1.154 289 F CA -1.579 56.381 58.000 -0.067 0.000 0.923 289 F CB 0.832 39.750 39.000 -0.136 0.000 1.301 289 F HN 0.033 nan 8.300 nan 0.000 0.449 290 H N 0.091 119.103 119.070 -0.097 0.000 3.037 290 H HA 0.992 5.547 4.556 -0.001 0.000 0.355 290 H C -1.776 173.373 175.328 -0.298 0.000 1.263 290 H CA -0.938 54.812 56.048 -0.497 0.000 1.129 290 H CB 1.777 30.638 29.762 -1.501 0.000 1.861 290 H HN 1.472 nan 8.280 nan 0.000 0.546 291 A N 1.204 123.847 122.820 -0.295 0.000 2.594 291 A HA 0.384 4.703 4.320 -0.001 0.000 0.296 291 A C -1.126 176.321 177.584 -0.229 0.000 1.056 291 A CA -0.937 50.950 52.037 -0.251 0.000 0.693 291 A CB 1.245 20.099 19.000 -0.244 0.000 1.278 291 A HN 0.808 nan 8.150 nan 0.000 0.408 292 E N 0.662 120.785 120.200 -0.129 0.000 2.392 292 E HA 0.135 4.484 4.350 -0.001 0.000 0.264 292 E C -0.895 175.656 176.600 -0.081 0.000 1.024 292 E CA 0.275 56.641 56.400 -0.056 0.000 0.903 292 E CB 0.499 30.205 29.700 0.011 0.000 0.963 292 E HN 0.542 nan 8.360 nan 0.000 0.432 293 W N 1.070 122.349 121.300 -0.035 0.000 2.251 293 W HA 0.127 4.787 4.660 -0.000 0.000 0.327 293 W C 1.011 177.520 176.519 -0.016 0.000 1.361 293 W CA -0.066 57.268 57.345 -0.018 0.000 1.234 293 W CB 0.468 29.920 29.460 -0.013 0.000 1.212 293 W HN 0.610 nan 8.180 nan 0.000 0.557 294 A N 4.013 126.944 122.820 0.184 0.000 2.208 294 A HA 0.177 4.497 4.320 -0.001 0.000 0.209 294 A C 0.416 178.072 177.584 0.120 0.000 1.161 294 A CA 0.384 52.486 52.037 0.107 0.000 0.782 294 A CB -0.852 18.179 19.000 0.053 0.000 0.816 294 A HN 0.561 nan 8.150 nan 0.000 0.477 295 I N -4.480 116.198 120.570 0.179 0.000 2.797 295 I HA 0.589 4.759 4.170 -0.001 0.000 0.307 295 I C -0.324 175.835 176.117 0.071 0.000 1.033 295 I CA -1.018 60.347 61.300 0.110 0.000 1.071 295 I CB 1.405 39.471 38.000 0.109 0.000 1.255 295 I HN -0.063 nan 8.210 nan 0.000 0.445 296 E N 3.182 123.394 120.200 0.021 0.000 2.259 296 E HA 0.462 4.811 4.350 -0.001 0.000 0.281 296 E C -0.968 175.593 176.600 -0.065 0.000 1.037 296 E CA -0.347 56.045 56.400 -0.013 0.000 0.854 296 E CB 0.952 30.645 29.700 -0.011 0.000 1.051 296 E HN 0.478 nan 8.360 nan 0.000 0.409 297 L N 0.000 121.156 121.223 -0.111 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 297 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 297 L CB 0.000 41.874 42.059 -0.308 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502